#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/18/7151809.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_7151809
loop_
_publ_author_name
'Maity, Sibaprasad'
'Kumar, Pankaj'
'Haldar, Debasish'
_publ_section_title
;
 An amyloid-like fibril-forming supramolecular cross-β-structure of a
 model peptide: a crystallographic insight.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3787
_journal_page_last               3791
_journal_paper_doi               10.1039/c0ob01033b
_journal_volume                  9
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C20 H30 N2 O5'
_chemical_formula_sum            'C20 H30 N2 O5'
_chemical_formula_weight         378.46
_chemical_melting_point          356
_chemical_name_common
methyl-2-(2-(tert-butoxycarbonylamino)-3-methylbutanamido)-3-phenylpropanoate
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1057(5)
_cell_length_b                   10.2051(12)
_cell_length_c                   40.956(4)
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.00
_cell_measurement_theta_min      2.23
_cell_volume                     2134.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            14620
_diffrn_reflns_theta_full        22.25
_diffrn_reflns_theta_max         22.25
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0811P)²+0.3763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                2070
_reflns_number_total             2710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob01033b.txt
_cod_data_source_block           sm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '356K' was changed to '356' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7151809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3739(4) 0.2581(3) 0.18307(5) 0.0539(7) Uani 1 1 d . . .
N2 N 0.2741(5) 0.2795(3) 0.13109(6) 0.0421(7) Uani 1 1 d . . .
H2 H 0.1150 0.2708 0.1376 0.050 Uiso 1 1 calc R . .
O3 O 0.6997(5) 0.2739(3) 0.14577(6) 0.0597(7) Uani 1 1 d . . .
O4 O 0.1018(4) 0.5065(2) 0.08817(6) 0.0539(7) Uani 1 1 d . . .
O5 O 0.8619(6) 0.7766(3) 0.04990(6) 0.0806(9) Uani 1 1 d . . .
N1 N 0.5418(5) 0.5140(3) 0.08958(6) 0.0383(7) Uani 1 1 d . . .
H1 H 0.6822 0.4686 0.0922 0.046 Uiso 1 1 calc R . .
O6 O 0.7144(5) 0.5864(2) 0.03198(6) 0.0613(8) Uani 1 1 d . . .
C1 C 0.3649(8) 0.2346(6) 0.23973(10) 0.118(2) Uani 1 1 d . . .
H1A H 0.2552 0.3110 0.2403 0.176 Uiso 1 1 calc R . .
H1B H 0.4623 0.2286 0.2597 0.176 Uiso 1 1 calc R . .
H1C H 0.2579 0.1579 0.2372 0.176 Uiso 1 1 calc R . .
C2 C 0.5524(7) 0.2447(4) 0.21127(8) 0.0588(11) Uani 1 1 d . . .
C3 C 0.4696(7) 0.2701(3) 0.15271(8) 0.0416(9) Uani 1 1 d . . .
C4 C 0.3260(6) 0.3041(3) 0.09668(7) 0.0379(9) Uani 1 1 d . . .
H4 H 0.5044 0.2746 0.0918 0.045 Uiso 1 1 calc R . .
C5 C 0.3129(7) 0.4508(3) 0.09087(7) 0.0356(8) Uani 1 1 d . . .
C6 C 0.5700(7) 0.6525(3) 0.08417(7) 0.0402(9) Uani 1 1 d . . .
H6 H 0.3946 0.6881 0.0801 0.048 Uiso 1 1 calc R . .
C7 C 0.6818(7) 0.7236(3) 0.11423(8) 0.0494(9) Uani 1 1 d . . .
H7A H 0.8295 0.6741 0.1226 0.059 Uiso 1 1 calc R . .
H7B H 0.7455 0.8091 0.1076 0.059 Uiso 1 1 calc R . .
C8 C 0.4845(7) 0.7403(4) 0.14086(8) 0.0455(9) Uani 1 1 d . . .
C9 C 0.4068(9) 0.6365(4) 0.16015(9) 0.0645(12) Uani 1 1 d . . .
H9 H 0.4864 0.5551 0.1577 0.077 Uiso 1 1 calc R . .
C10 C 0.2115(12) 0.6529(7) 0.18311(10) 0.0924(17) Uani 1 1 d . . .
H10 H 0.1563 0.5820 0.1956 0.111 Uiso 1 1 calc R . .
C11 C 0.0997(10) 0.7727(8) 0.18746(12) 0.101(2) Uani 1 1 d . . .
H11 H -0.0329 0.7840 0.2028 0.121 Uiso 1 1 calc R . .
C12 C 0.7195(9) 0.3665(5) 0.21456(10) 0.0761(13) Uani 1 1 d . . .
H12A H 0.8402 0.3711 0.1966 0.114 Uiso 1 1 calc R . .
H12B H 0.8151 0.3631 0.2347 0.114 Uiso 1 1 calc R . .
H12C H 0.6091 0.4427 0.2144 0.114 Uiso 1 1 calc R . .
C13 C 0.7134(9) 0.1225(4) 0.20798(11) 0.0811(14) Uani 1 1 d . . .
H13A H 0.6010 0.0500 0.2028 0.122 Uiso 1 1 calc R . .
H13B H 0.8021 0.1053 0.2282 0.122 Uiso 1 1 calc R . .
H13C H 0.8399 0.1339 0.1909 0.122 Uiso 1 1 calc R . .
C14 C 0.3716(9) 0.8582(5) 0.14653(11) 0.0745(13) Uani 1 1 d . . .
H14 H 0.4254 0.9303 0.1344 0.089 Uiso 1 1 calc R . .
C15 C 0.1824(12) 0.8743(7) 0.16944(14) 0.108(2) Uani 1 1 d . . .
H15 H 0.1092 0.9567 0.1727 0.129 Uiso 1 1 calc R . .
C16 C 0.7340(7) 0.6800(4) 0.05403(8) 0.0471(9) Uani 1 1 d . . .
C17 C 0.8721(10) 0.6006(5) 0.00281(9) 0.0829(15) Uani 1 1 d . . .
H17A H 0.8268 0.6808 -0.0080 0.124 Uiso 1 1 calc R . .
H17B H 0.8401 0.5280 -0.0115 0.124 Uiso 1 1 calc R . .
H17C H 1.0541 0.6024 0.0087 0.124 Uiso 1 1 calc R . .
C18 C 0.1381(7) 0.2313(3) 0.07418(8) 0.0484(9) Uani 1 1 d . . .
H18 H -0.0377 0.2673 0.0776 0.058 Uiso 1 1 calc R . .
C19 C 0.2143(10) 0.2567(4) 0.03908(8) 0.0819(14) Uani 1 1 d . . .
H19A H 0.3912 0.2281 0.0355 0.123 Uiso 1 1 calc R . .
H19B H 0.2014 0.3488 0.0346 0.123 Uiso 1 1 calc R . .
H19C H 0.0987 0.2094 0.0248 0.123 Uiso 1 1 calc R . .
C20 C 0.1276(11) 0.0859(4) 0.08131(11) 0.0860(15) Uani 1 1 d . . .
H20A H 0.0092 0.0443 0.0664 0.129 Uiso 1 1 calc R . .
H20B H 0.0677 0.0724 0.1033 0.129 Uiso 1 1 calc R . .
H20C H 0.2993 0.0489 0.0788 0.129 Uiso 1 1 calc R . .
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
C3 O1 C2 120.6(2) . . ?
C3 N2 C4 121.2(3) . . ?
C3 N2 H2 119.4 . . ?
C4 N2 H2 119.4 . . ?
C5 N1 C6 124.6(3) . . ?
C5 N1 H1 117.7 . . ?
C6 N1 H1 117.7 . . ?
C16 O6 C17 116.8(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C13 110.2(3) . . ?
O1 C2 C1 102.6(3) . . ?
C13 C2 C1 111.1(4) . . ?
O1 C2 C12 109.9(3) . . ?
C13 C2 C12 112.5(3) . . ?
C1 C2 C12 110.1(4) . . ?
O3 C3 N2 124.5(3) . . ?
O3 C3 O1 125.1(3) . . ?
N2 C3 O1 110.4(3) . . ?
N2 C4 C5 108.3(2) . . ?
N2 C4 C18 112.8(3) . . ?
C5 C4 C18 111.0(3) . . ?
N2 C4 H4 108.2 . . ?
C5 C4 H4 108.2 . . ?
C18 C4 H4 108.2 . . ?
O4 C5 N1 122.8(3) . . ?
O4 C5 C4 120.8(3) . . ?
N1 C5 C4 116.3(3) . . ?
N1 C6 C16 111.2(3) . . ?
N1 C6 C7 112.2(3) . . ?
C16 C6 C7 111.0(3) . . ?
N1 C6 H6 107.4 . . ?
C16 C6 H6 107.4 . . ?
C7 C6 H6 107.4 . . ?
C8 C7 C6 112.8(3) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C14 C8 C9 117.5(4) . . ?
C14 C8 C7 120.9(3) . . ?
C9 C8 C7 121.6(4) . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C15 C11 C10 119.4(5) . . ?
C15 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 C15 122.0(5) . . ?
C8 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C11 C15 C14 120.7(5) . . ?
C11 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
O5 C16 O6 122.9(3) . . ?
O5 C16 C6 124.7(3) . . ?
O6 C16 C6 112.4(3) . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 111.2(3) . . ?
C19 C18 C4 109.2(3) . . ?
C20 C18 C4 112.6(3) . . ?
C19 C18 H18 107.9 . . ?
C20 C18 H18 107.9 . . ?
C4 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 C3 1.342(4) . ?
O1 C2 1.477(4) . ?
N2 C3 1.338(4) . ?
N2 C4 1.456(4) . ?
N2 H2 0.8600 . ?
O3 C3 1.210(4) . ?
O4 C5 1.223(4) . ?
O5 C16 1.194(4) . ?
N1 C5 1.336(4) . ?
N1 C6 1.438(4) . ?
N1 H1 0.8600 . ?
O6 C16 1.318(4) . ?
O6 C17 1.448(4) . ?
C1 C2 1.512(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C13 1.500(5) . ?
C2 C12 1.514(6) . ?
C4 C5 1.517(4) . ?
C4 C18 1.523(5) . ?
C4 H4 0.9800 . ?
C6 C16 1.518(5) . ?
C6 C7 1.539(4) . ?
C6 H6 0.9800 . ?
C7 C8 1.495(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C14 1.354(5) . ?
C8 C9 1.380(5) . ?
C9 C10 1.381(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(7) . ?
C10 H10 0.9300 . ?
C11 C15 1.341(8) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.357(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.512(5) . ?
C18 C20 1.513(5) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10346709
2 PubChem 14521608
