#------------------------------------------------------------------------------
#$Date: 2021-02-04 23:55:05 +0100 (jue 04 de feb de 2021) $
#$Revision: 261587 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/16/7241639.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_7241639
loop_
_publ_author_name
'Palai, Bibhuti Bhusana'
'Sharma, Nagendra K.'
_publ_section_title
;
 N-Arylated peptide: troponyl residue influences the structure and
 conformation of N-troponylated-(di/tri)-peptides
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              131
_journal_page_last               139
_journal_paper_doi               10.1039/D0CE01386B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C15 H20 N2 O4'
_chemical_formula_sum            'C15 H20 N2 O4'
_chemical_formula_weight         292.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-07 deposited with the CCDC.	2020-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                115.740(4)
_cell_angle_beta                 99.231(3)
_cell_angle_gamma                103.722(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8029(5)
_cell_length_b                   10.6573(5)
_cell_length_c                   10.8703(5)
_cell_measurement_reflns_used    2967
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.2
_cell_volume                     754.32(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10451
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0547P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1802
_reflns_number_total             2967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01386b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7241635--7241640.cif.'
_cod_original_cell_volume        754.32(7)
_cod_database_code               7241639
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6531(2) -0.08178(15) 0.50938(15) 0.0342(4) Uani 1 1 d . . . . .
O2 O 0.7403(2) 0.52527(16) 0.98429(16) 0.0397(4) Uani 1 1 d . . . . .
O4 O 0.4307(2) 0.63112(16) 0.69752(16) 0.0397(4) Uani 1 1 d . . . . .
O3 O 0.6887(2) 0.57406(18) 0.69324(19) 0.0520(5) Uani 1 1 d . . . . .
N1 N 0.7542(2) 0.17135(18) 0.73179(18) 0.0299(4) Uani 1 1 d . . . . .
H1 H 0.6836 0.0877 0.7171 0.036 Uiso 1 1 calc R U . . .
N2 N 0.5522(2) 0.35464(18) 0.76197(19) 0.0309(4) Uani 1 1 d . . . . .
H2 H 0.5229 0.2664 0.6914 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8127(3) 0.1720(2) 0.6214(2) 0.0269(5) Uani 1 1 d . . . . .
C1 C 0.7539(3) 0.0216(2) 0.4984(2) 0.0292(5) Uani 1 1 d . . . . .
C14 C 0.5401(3) 0.5561(2) 0.7118(2) 0.0327(5) Uani 1 1 d . . . . .
C8 C 0.7994(3) 0.2985(2) 0.8723(2) 0.0320(5) Uani 1 1 d . . . . .
H8 H 0.9312 0.3551 0.9000 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6951(3) 0.4034(2) 0.8774(2) 0.0304(5) Uani 1 1 d . . . . .
C13 C 0.4468(3) 0.4453(2) 0.7528(2) 0.0339(5) Uani 1 1 d . . . . .
H13A H 0.4269 0.4982 0.8446 0.041 Uiso 1 1 calc R U . . .
H13B H 0.3267 0.3819 0.6824 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9105(3) 0.3048(2) 0.6310(2) 0.0358(6) Uani 1 1 d . . . . .
H3 H 0.9272 0.3895 0.7159 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8112(3) -0.0102(3) 0.3731(2) 0.0376(6) Uani 1 1 d . . . . .
H7 H 0.7729 -0.1108 0.3073 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9875(3) 0.3314(3) 0.5339(3) 0.0411(6) Uani 1 1 d . . . . .
H4 H 1.0462 0.4310 0.5637 0.049 Uiso 1 1 calc R U . . .
C6 C 0.9118(3) 0.0799(3) 0.3320(3) 0.0449(6) Uani 1 1 d . . . . .
H6 H 0.9308 0.0306 0.2436 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7738(3) 0.2501(2) 0.9848(2) 0.0419(6) Uani 1 1 d . . . . .
H9 H 0.8127 0.3411 1.0773 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9905(3) 0.2342(3) 0.4017(3) 0.0463(7) Uani 1 1 d . . . . .
H5 H 1.0509 0.2750 0.3536 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5712(4) 0.1663(3) 0.9574(3) 0.0513(7) Uani 1 1 d . . . . .
H11A H 0.4975 0.2246 0.9498 0.077 Uiso 1 1 calc R U . . .
H11B H 0.5294 0.0733 0.8699 0.077 Uiso 1 1 calc R U . . .
H11C H 0.5593 0.1484 1.0354 0.077 Uiso 1 1 calc R U . . .
C15 C 0.5028(4) 0.7400(2) 0.6555(3) 0.0496(7) Uani 1 1 d . . . . .
H15A H 0.4150 0.7879 0.6481 0.074 Uiso 1 1 calc R U . . .
H15B H 0.6172 0.8126 0.7262 0.074 Uiso 1 1 calc R U . . .
H15C H 0.5240 0.6914 0.5646 0.074 Uiso 1 1 calc R U . . .
C10 C 0.8993(4) 0.1645(3) 0.9982(3) 0.0601(8) Uani 1 1 d . . . . .
H10A H 1.0247 0.2214 1.0152 0.090 Uiso 1 1 calc R U . . .
H10B H 0.8913 0.1466 1.0767 0.090 Uiso 1 1 calc R U . . .
H10C H 0.8614 0.0715 0.9112 0.090 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O4 C15 115.54(17) . . ?
C2 N1 C8 126.05(17) . . ?
C2 N1 H1 117.0 . . ?
C8 N1 H1 117.0 . . ?
C12 N2 C13 121.88(19) . . ?
C12 N2 H2 119.1 . . ?
C13 N2 H2 119.1 . . ?
N1 C2 C3 120.6(2) . . ?
N1 C2 C1 111.75(17) . . ?
C3 C2 C1 127.67(19) . . ?
O1 C1 C7 120.2(2) . . ?
O1 C1 C2 116.77(18) . . ?
C7 C1 C2 123.04(18) . . ?
O3 C14 O4 124.5(2) . . ?
O3 C14 C13 125.7(2) . . ?
O4 C14 C13 109.84(18) . . ?
N1 C8 C12 114.19(18) . . ?
N1 C8 C9 111.23(17) . . ?
C12 C8 C9 110.31(18) . . ?
N1 C8 H8 106.9 . . ?
C12 C8 H8 106.9 . . ?
C9 C8 H8 106.9 . . ?
O2 C12 N2 122.8(2) . . ?
O2 C12 C8 120.3(2) . . ?
N2 C12 C8 116.88(19) . . ?
N2 C13 C14 112.88(18) . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C2 C3 C4 130.3(2) . . ?
C2 C3 H3 114.8 . . ?
C4 C3 H3 114.8 . . ?
C6 C7 C1 131.9(2) . . ?
C6 C7 H7 114.1 . . ?
C1 C7 H7 114.1 . . ?
C5 C4 C3 130.2(2) . . ?
C5 C4 H4 114.9 . . ?
C3 C4 H4 114.9 . . ?
C7 C6 C5 130.1(2) . . ?
C7 C6 H6 114.9 . . ?
C5 C6 H6 114.9 . . ?
C10 C9 C11 112.5(2) . . ?
C10 C9 C8 111.5(2) . . ?
C11 C9 C8 112.10(19) . . ?
C10 C9 H9 106.7 . . ?
C11 C9 H9 106.7 . . ?
C8 C9 H9 106.7 . . ?
C4 C5 C6 126.4(2) . . ?
C4 C5 H5 116.8 . . ?
C6 C5 H5 116.8 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.257(2) . ?
O2 C12 1.225(2) . ?
O4 C14 1.335(3) . ?
O4 C15 1.450(2) . ?
O3 C14 1.193(2) . ?
N1 C2 1.352(3) . ?
N1 C8 1.448(3) . ?
N1 H1 0.8600 . ?
N2 C12 1.341(3) . ?
N2 C13 1.433(3) . ?
N2 H2 0.8600 . ?
C2 C3 1.389(3) . ?
C2 C1 1.470(3) . ?
C1 C7 1.427(3) . ?
C14 C13 1.508(3) . ?
C8 C12 1.520(3) . ?
C8 C9 1.542(3) . ?
C8 H8 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3 C4 1.392(3) . ?
C3 H3 0.9300 . ?
C7 C6 1.366(3) . ?
C7 H7 0.9300 . ?
C4 C5 1.366(3) . ?
C4 H4 0.9300 . ?
C6 C5 1.395(3) . ?
C6 H6 0.9300 . ?
C9 C10 1.518(3) . ?
C9 C11 1.528(3) . ?
C9 H9 0.9800 . ?
C5 H5 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C2 C3 -6.9(3) . . . . ?
C8 N1 C2 C1 175.07(19) . . . . ?
N1 C2 C1 O1 3.6(3) . . . . ?
C3 C2 C1 O1 -174.3(2) . . . . ?
N1 C2 C1 C7 -174.27(19) . . . . ?
C3 C2 C1 C7 7.9(3) . . . . ?
C15 O4 C14 O3 0.4(3) . . . . ?
C15 O4 C14 C13 -178.92(18) . . . . ?
C2 N1 C8 C12 75.9(3) . . . . ?
C2 N1 C8 C9 -158.4(2) . . . . ?
C13 N2 C12 O2 3.1(3) . . . . ?
C13 N2 C12 C8 -178.20(16) . . . . ?
N1 C8 C12 O2 -169.19(17) . . . . ?
C9 C8 C12 O2 64.7(2) . . . . ?
N1 C8 C12 N2 12.0(2) . . . . ?
C9 C8 C12 N2 -114.1(2) . . . . ?
C12 N2 C13 C14 80.1(2) . . . . ?
O3 C14 C13 N2 -2.7(3) . . . . ?
O4 C14 C13 N2 176.64(17) . . . . ?
N1 C2 C3 C4 178.0(2) . . . . ?
C1 C2 C3 C4 -4.3(4) . . . . ?
O1 C1 C7 C6 176.8(2) . . . . ?
C2 C1 C7 C6 -5.4(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C1 C7 C6 C5 -0.2(4) . . . . ?
N1 C8 C9 C10 60.9(2) . . . . ?
C12 C8 C9 C10 -171.31(19) . . . . ?
N1 C8 C9 C11 -66.3(3) . . . . ?
C12 C8 C9 C11 61.5(2) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C7 C6 C5 C4 2.2(4) . . . . ?
