#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/06/7150661.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7150661
loop_
_publ_author_name
'Davies, Stephen G.'
'Garner, A. Christopher'
'Nicholson, Rebecca L.'
'Osborne, James'
'Roberts, Paul M.'
'Savory, Edward D.'
'Smith, Andrew D.'
'Thomson, James E.'
_publ_section_title
;
 Doubly diastereoselective [3,3]-sigmatropic aza-Claisen rearrangements
;
_journal_issue                   12
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2604
_journal_page_last               2611
_journal_paper_doi               10.1039/b902753j
_journal_volume                  7
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C30 H35 N1 O2'
_chemical_formula_sum            'C30 H35 N O2'
_chemical_formula_weight         441.61
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.4698(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.87270(10)
_cell_length_b                   10.8284(2)
_cell_length_c                   24.6333(6)
_cell_measurement_reflns_used    2474
_cell_measurement_temperature    190
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     1293.82(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            4857
_diffrn_reflns_theta_full        25.175
_diffrn_reflns_theta_max         27.665
_diffrn_reflns_theta_min         1.661
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1768
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.031673
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.433 0.286 0.191
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0728
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0511
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                1974
_reflns_number_total             2790
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0536
_oxford_refine_ls_scale          0.6597(15)
_oxford_reflns_number_all        2782
_oxford_reflns_threshold_expression_ref I>0.5\s(I)
_cod_data_source_file            b902753j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C30 H35 N1 O2'
_cod_database_code               7150661
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
O1 O 1.3179(3) 0.6786(2) 0.20017(8) 0.0454 1.0000 Uani . . . . 3 . .
C2 C 1.0631(5) 0.6709(3) 0.19092(10) 0.0341 1.0000 Uani . . . . 3 . .
N3 N 0.8900(4) 0.7456(2) 0.21393(8) 0.0331 1.0000 Uani . . . . 3 . .
C4 C 0.9905(5) 0.8403(3) 0.25337(11) 0.0396 1.0000 Uani . . . . 3 . .
C5 C 0.7801(5) 0.9438(3) 0.25257(13) 0.0431 1.0000 Uani . . . . 3 . .
C6 C 0.6767(6) 0.9944(3) 0.20327(15) 0.0550 1.0000 Uani . . . . 3 . .
C7 C 0.4841(7) 1.0913(4) 0.2017(2) 0.0729 1.0000 Uani . . . . 3 . .
C8 C 0.3985(8) 1.1356(3) 0.2498(2) 0.0793 1.0000 Uani . . . . 3 . .
C9 C 0.5008(8) 1.0865(4) 0.2988(2) 0.0789 1.0000 Uani . . . . 3 . .
C10 C 0.6907(7) 0.9920(4) 0.30023(15) 0.0603 1.0000 Uani . . . . 3 . .
C11 C 1.0682(8) 0.7841(4) 0.30854(13) 0.0664 1.0000 Uani . . . . 3 . .
C12 C 0.9372(5) 0.5751(3) 0.15124(11) 0.0354 1.0000 Uani . . . . 3 . .
C13 C 1.0059(5) 0.4453(3) 0.17479(11) 0.0394 1.0000 Uani . . . . 3 . .
C14 C 0.8918(5) 0.4314(3) 0.22912(11) 0.0403 1.0000 Uani . . . . 3 . .
C15 C 1.0313(5) 0.4346(3) 0.27732(12) 0.0419 1.0000 Uani . . . . 3 . .
C16 C 0.9092(6) 0.4211(3) 0.33050(12) 0.0498 1.0000 Uani . . . . 3 . .
C17 C 1.0205(6) 0.3105(3) 0.36277(11) 0.0437 1.0000 Uani . . . . 3 . .
O18 O 0.8759(4) 0.3004(2) 0.41021(8) 0.0496 1.0000 Uani . . . . 3 . .
C19 C 0.9773(6) 0.2018(3) 0.44488(12) 0.0511 1.0000 Uani . . . . 3 . .
C20 C 0.8028(6) 0.1930(3) 0.49200(11) 0.0454 1.0000 Uani . . . . 3 . .
C21 C 0.7255(7) 0.0783(4) 0.51093(15) 0.0578 1.0000 Uani . . . . 3 . .
C22 C 0.5606(8) 0.0708(4) 0.55417(15) 0.0645 1.0000 Uani . . . . 3 . .
C23 C 0.4775(7) 0.1738(5) 0.57846(13) 0.0674 1.0000 Uani . . . . 3 . .
C24 C 0.5562(8) 0.2890(4) 0.56061(14) 0.0653 1.0000 Uani . . . . 3 . .
C25 C 0.7191(7) 0.2978(3) 0.51741(13) 0.0536 1.0000 Uani . . . . 3 . .
C26 C 0.8969(8) 0.3418(3) 0.13618(15) 0.0595 1.0000 Uani . . . . 3 . .
C27 C 1.0458(6) 0.5974(3) 0.09564(12) 0.0462 1.0000 Uani . . . . 3 . .
C28 C 0.9652(6) 0.7221(4) 0.07109(12) 0.0547 1.0000 Uani . . . . 3 . .
C29 C 1.1097(10) 0.8288(4) 0.08766(16) 0.0757 1.0000 Uani . . . . 3 . .
C30 C 1.0385(14) 0.9446(5) 0.0682(2) 0.1029 1.0000 Uani . . . . 3 . .
C31 C 0.8208(15) 0.9541(7) 0.0316(3) 0.1127 1.0000 Uani . . . . 3 . .
C32 C 0.6666(11) 0.8556(8) 0.0118(2) 0.1197 1.0000 Uani . . . . 3 . .
C33 C 0.7430(9) 0.7330(6) 0.03259(17) 0.0949 1.0000 Uani . . . . 3 . .
H41 H 1.1667 0.8819 0.2436 0.0494 1.0000 Uiso . . . . 3 . .
H61 H 0.7440 0.9614 0.1680 0.0623 1.0000 Uiso . . . . 3 . .
H71 H 0.4117 1.1277 0.1646 0.0916 1.0000 Uiso . . . . 3 . .
H81 H 0.2487 1.2036 0.2492 0.0997 1.0000 Uiso . . . . 3 . .
H91 H 0.4439 1.1254 0.3333 0.0996 1.0000 Uiso . . . . 3 . .
H101 H 0.7711 0.9549 0.3380 0.0774 1.0000 Uiso . . . . 3 . .
H111 H 1.1363 0.8476 0.3364 0.0823 1.0000 Uiso . . . . 3 . .
H112 H 1.2119 0.7187 0.3068 0.0823 1.0000 Uiso . . . . 3 . .
H113 H 0.8981 0.7433 0.3224 0.0823 1.0000 Uiso . . . . 3 . .
H121 H 0.7285 0.5812 0.1456 0.0427 1.0000 Uiso . . . . 3 . .
H131 H 1.2144 0.4374 0.1788 0.0498 1.0000 Uiso . . . . 3 . .
H141 H 0.6857 0.4172 0.2287 0.0496 1.0000 Uiso . . . . 3 . .
H151 H 1.2408 0.4471 0.2790 0.0520 1.0000 Uiso . . . . 3 . .
H161 H 0.9462 0.4966 0.3537 0.0599 1.0000 Uiso . . . . 3 . .
H162 H 0.7025 0.4112 0.3230 0.0599 1.0000 Uiso . . . . 3 . .
H171 H 1.2252 0.3200 0.3720 0.0566 1.0000 Uiso . . . . 3 . .
H172 H 0.9922 0.2332 0.3387 0.0566 1.0000 Uiso . . . . 3 . .
H191 H 1.1754 0.2143 0.4582 0.0642 1.0000 Uiso . . . . 3 . .
H192 H 0.9643 0.1201 0.4233 0.0642 1.0000 Uiso . . . . 3 . .
H211 H 0.7912 0.0003 0.4934 0.0684 1.0000 Uiso . . . . 3 . .
H221 H 0.5045 -0.0142 0.5677 0.0787 1.0000 Uiso . . . . 3 . .
H231 H 0.3537 0.1653 0.6089 0.0811 1.0000 Uiso . . . . 3 . .
H241 H 0.4953 0.3666 0.5798 0.0786 1.0000 Uiso . . . . 3 . .
H251 H 0.7846 0.3829 0.5040 0.0663 1.0000 Uiso . . . . 3 . .
H261 H 0.9427 0.2587 0.1530 0.0697 1.0000 Uiso . . . . 3 . .
H262 H 0.9668 0.3483 0.1004 0.0697 1.0000 Uiso . . . . 3 . .
H263 H 0.6850 0.3479 0.1313 0.0697 1.0000 Uiso . . . . 3 . .
H271 H 1.2515 0.5902 0.0998 0.0579 1.0000 Uiso . . . . 3 . .
H272 H 0.9698 0.5312 0.0691 0.0579 1.0000 Uiso . . . . 3 . .
H291 H 1.2809 0.8205 0.1160 0.0977 1.0000 Uiso . . . . 3 . .
H301 H 1.1475 1.0218 0.0816 0.1237 1.0000 Uiso . . . . 3 . .
H311 H 0.7672 1.0425 0.0187 0.1424 1.0000 Uiso . . . . 3 . .
H321 H 0.4974 0.8678 -0.0166 0.1448 1.0000 Uiso . . . . 3 . .
H331 H 0.6336 0.6544 0.0179 0.1162 1.0000 Uiso . . . . 3 . .
H31 H 0.6794 0.7292 0.2053 0.0500 1.0000 Uiso . . . . 3 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . C2 . N3 . 122.9(2) yes
O1 . C2 . C12 . 120.0(2) yes
N3 . C2 . C12 . 117.1(2) yes
C2 . N3 . C4 . 121.4(2) yes
C2 . N3 . H31 . 117.3 no
C4 . N3 . H31 . 121.0 no
N3 . C4 . C5 . 109.0(2) yes
N3 . C4 . C11 . 110.8(3) yes
C5 . C4 . C11 . 115.0(3) yes
N3 . C4 . H41 . 112.8 no
C5 . C4 . H41 . 104.7 no
C11 . C4 . H41 . 104.4 no
C4 . C5 . C6 . 119.6(3) yes
C4 . C5 . C10 . 122.1(3) yes
C6 . C5 . C10 . 118.3(3) yes
C5 . C6 . C7 . 120.5(3) yes
C5 . C6 . H61 . 119.2 no
C7 . C6 . H61 . 120.3 no
C6 . C7 . C8 . 119.4(4) yes
C6 . C7 . H71 . 119.0 no
C8 . C7 . H71 . 121.6 no
C7 . C8 . C9 . 120.5(4) yes
C7 . C8 . H81 . 120.3 no
C9 . C8 . H81 . 119.1 no
C8 . C9 . C10 . 119.9(4) yes
C8 . C9 . H91 . 118.2 no
C10 . C9 . H91 . 121.7 no
C5 . C10 . C9 . 121.4(4) yes
C5 . C10 . H101 . 118.7 no
C9 . C10 . H101 . 119.9 no
C4 . C11 . H111 . 112.2 no
C4 . C11 . H112 . 111.4 no
H111 . C11 . H112 . 109.1 no
C4 . C11 . H113 . 109.4 no
H111 . C11 . H113 . 107.0 no
H112 . C11 . H113 . 107.4 no
C2 . C12 . C13 . 108.7(2) yes
C2 . C12 . C27 . 108.4(2) yes
C13 . C12 . C27 . 113.4(2) yes
C2 . C12 . H121 . 112.5 no
C13 . C12 . H121 . 106.8 no
C27 . C12 . H121 . 107.0 no
C12 . C13 . C14 . 109.9(2) yes
C12 . C13 . C26 . 112.5(2) yes
C14 . C13 . C26 . 110.0(3) yes
C12 . C13 . H131 . 107.0 no
C14 . C13 . H131 . 110.9 no
C26 . C13 . H131 . 106.4 no
C13 . C14 . C15 . 126.8(2) yes
C13 . C14 . H141 . 117.1 no
C15 . C14 . H141 . 116.1 no
C14 . C15 . C16 . 125.1(3) yes
C14 . C15 . H151 . 117.9 no
C16 . C15 . H151 . 117.0 no
C15 . C16 . C17 . 112.7(2) yes
C15 . C16 . H161 . 110.7 no
C17 . C16 . H161 . 108.1 no
C15 . C16 . H162 . 108.7 no
C17 . C16 . H162 . 108.3 no
H161 . C16 . H162 . 108.2 no
C16 . C17 . O18 . 108.2(2) yes
C16 . C17 . H171 . 109.7 no
O18 . C17 . H171 . 112.3 no
C16 . C17 . H172 . 108.7 no
O18 . C17 . H172 . 111.2 no
H171 . C17 . H172 . 106.8 no
C17 . O18 . C19 . 112.2(2) yes
O18 . C19 . C20 . 108.7(2) yes
O18 . C19 . H191 . 111.3 no
C20 . C19 . H191 . 110.8 no
O18 . C19 . H192 . 109.5 no
C20 . C19 . H192 . 109.4 no
H191 . C19 . H192 . 107.2 no
C19 . C20 . C21 . 120.4(3) yes
C19 . C20 . C25 . 120.8(3) yes
C21 . C20 . C25 . 118.8(3) yes
C20 . C21 . C22 . 120.1(4) yes
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 120.3 no
C21 . C22 . C23 . 120.7(4) yes
C21 . C22 . H221 . 119.4 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 120.0(3) yes
C22 . C23 . H231 . 118.7 no
C24 . C23 . H231 . 121.3 no
C23 . C24 . C25 . 120.0(4) yes
C23 . C24 . H241 . 119.4 no
C25 . C24 . H241 . 120.6 no
C24 . C25 . C20 . 120.4(3) yes
C24 . C25 . H251 . 121.3 no
C20 . C25 . H251 . 118.3 no
C13 . C26 . H261 . 110.4 no
C13 . C26 . H262 . 112.2 no
H261 . C26 . H262 . 110.7 no
C13 . C26 . H263 . 108.1 no
H261 . C26 . H263 . 106.6 no
H262 . C26 . H263 . 108.8 no
C12 . C27 . C28 . 113.4(2) yes
C12 . C27 . H271 . 108.9 no
C28 . C27 . H271 . 109.2 no
C12 . C27 . H272 . 109.2 no
C28 . C27 . H272 . 107.9 no
H271 . C27 . H272 . 108.1 no
C27 . C28 . C29 . 121.1(3) yes
C27 . C28 . C33 . 120.6(4) yes
C29 . C28 . C33 . 118.3(4) yes
C28 . C29 . C30 . 123.4(5) yes
C28 . C29 . H291 . 118.5 no
C30 . C29 . H291 . 118.2 no
C29 . C30 . C31 . 117.7(6) yes
C29 . C30 . H301 . 121.5 no
C31 . C30 . H301 . 120.7 no
C30 . C31 . C32 . 123.9(6) yes
C30 . C31 . H311 . 116.3 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 118.1(5) yes
C31 . C32 . H321 . 121.0 no
C33 . C32 . H321 . 120.9 no
C32 . C33 . C28 . 118.6(5) yes
C32 . C33 . H331 . 120.8 no
C28 . C33 . H331 . 120.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C2 . 1.243(3) yes
C2 . N3 . 1.334(3) yes
C2 . C12 . 1.514(4) yes
N3 . C4 . 1.464(3) yes
N3 . H31 . 1.044 no
C4 . C5 . 1.517(4) yes
C4 . C11 . 1.504(4) yes
C4 . H41 . 1.019 no
C5 . C6 . 1.383(5) yes
C5 . C10 . 1.393(4) yes
C6 . C7 . 1.406(5) yes
C6 . H61 . 1.021 no
C7 . C8 . 1.381(6) yes
C7 . H71 . 1.025 no
C8 . C9 . 1.368(7) yes
C8 . H81 . 1.035 no
C9 . C10 . 1.377(6) yes
C9 . H91 . 1.011 no
C10 . H101 . 1.054 no
C11 . H111 . 1.005 no
C11 . H112 . 1.000 no
C11 . H113 . 1.026 no
C12 . C13 . 1.545(4) yes
C12 . C27 . 1.534(4) yes
C12 . H121 . 1.016 no
C13 . C14 . 1.505(4) yes
C13 . C26 . 1.532(4) yes
C13 . H131 . 1.015 no
C14 . C15 . 1.311(4) yes
C14 . H141 . 1.015 no
C15 . C16 . 1.497(4) yes
C15 . H151 . 1.027 no
C16 . C17 . 1.509(4) yes
C16 . H161 . 1.004 no
C16 . H162 . 1.012 no
C17 . O18 . 1.425(3) yes
C17 . H171 . 1.007 no
C17 . H172 . 1.028 no
O18 . C19 . 1.426(4) yes
C19 . C20 . 1.506(4) yes
C19 . H191 . 0.999 no
C19 . H192 . 1.030 no
C20 . C21 . 1.391(5) yes
C20 . C25 . 1.377(5) yes
C21 . C22 . 1.396(5) yes
C21 . H211 . 1.014 no
C22 . C23 . 1.346(6) yes
C22 . H221 . 1.025 no
C23 . C24 . 1.388(6) yes
C23 . H231 . 1.011 no
C24 . C25 . 1.390(5) yes
C24 . H241 . 1.021 no
C25 . H251 . 1.038 no
C26 . H261 . 1.007 no
C26 . H262 . 0.978 no
C26 . H263 . 1.030 no
C27 . C28 . 1.516(5) yes
C27 . H271 . 1.001 no
C27 . H272 . 1.016 no
C28 . C29 . 1.393(6) yes
C28 . C33 . 1.375(5) yes
C29 . C30 . 1.376(7) yes
C29 . H291 . 1.039 no
C30 . C31 . 1.328(9) yes
C30 . H301 . 1.028 no
C31 . C32 . 1.368(10) yes
C31 . H311 . 1.034 no
C32 . C33 . 1.459(9) yes
C32 . H321 . 1.038 no
C33 . H331 . 1.050 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C29 . H291 . O1 . 126 1.04 2.57 3.290(5) yes
N3 . H31 . O1 1_455 169 1.04 1.84 2.869(5) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653378
2 PubChem 44179733
