#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/63/7056389.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_7056389
loop_
_publ_author_name
'Kulikov, Oleg V.'
'Sevryugina, Yulia V.'
'Mehmood, Arshad'
'Saraogi, Ishu'
_publ_section_title
;
 Characterization of aggregated morphologies derived from mono- and
 bis-arylbenzamides -- potential alpha-helix mimetics
;
_journal_issue                   15
_journal_name_full               'New J. Chem.'
_journal_page_first              7417
_journal_page_last               7423
_journal_paper_doi               10.1039/C6NJ03775E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C13 H18 N2 O5'
_chemical_formula_weight         282.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-20 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                86.51(3)
_cell_angle_beta                 88.96(3)
_cell_angle_gamma                64.82(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7375(15)
_cell_length_b                   8.0667(16)
_cell_length_c                   12.449(3)
_cell_measurement_temperature    173(2)
_cell_volume                     701.9(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω 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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5757
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9796
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                2125
_reflns_number_total             3425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03775e3.cif
_cod_data_source_block           is01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        701.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7056389
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.10066(15) 0.73867(14) 0.31110(9) 0.0319(3) Uani 1 1 d .
O2 O 0.21794(16) 0.27259(15) 0.40174(10) 0.0420(3) Uani 1 1 d .
O3 O 0.39888(15) 0.42936(13) 0.37242(9) 0.0284(3) Uani 1 1 d .
O4 O 0.25894(19) 0.25030(16) 0.05587(10) 0.0450(4) Uani 1 1 d .
O5 O 0.30067(17) 0.38570(14) -0.09809(9) 0.0365(3) Uani 1 1 d .
N1 N 0.17897(18) 0.56960(17) 0.15955(11) 0.0287(3) Uani 1 1 d .
N2 N 0.1453(2) 1.0220(2) 0.21034(15) 0.0396(4) Uani 1 1 d .
H1 H 0.168(3) 1.115(3) 0.1772(17) 0.065(7) Uiso 1 1 d .
H2 H 0.147(3) 1.011(2) 0.2783(17) 0.039(6) Uiso 1 1 d .
C1 C 0.1530(2) 0.7201(2) 0.20492(12) 0.0262(4) Uani 1 1 d .
C2 C 0.1732(2) 0.8725(2) 0.15426(13) 0.0282(4) Uani 1 1 d .
C3 C 0.2167(2) 0.8598(2) 0.04578(13) 0.0311(4) Uani 1 1 d .
H3A H 0.2286 0.9587 0.0061 0.037 Uiso 1 1 calc R
C4 C 0.2429(2) 0.7024(2) -0.00482(13) 0.0305(4) Uani 1 1 d .
H4A H 0.2721 0.6932 -0.0793 0.037 Uiso 1 1 calc R
C5 C 0.2262(2) 0.5594(2) 0.05387(13) 0.0273(4) Uani 1 1 d .
C6 C 0.0634(2) 0.5937(2) 0.36128(14) 0.0336(4) Uani 1 1 d .
H6A H -0.0302 0.5748 0.3164 0.040 Uiso 1 1 calc R
H6B H 0.0032 0.6329 0.4317 0.040 Uiso 1 1 calc R
C7 C 0.2362(2) 0.4116(2) 0.37938(13) 0.0292(4) Uani 1 1 d .
C8 C 0.5872(2) 0.2675(2) 0.38062(14) 0.0320(4) Uani 1 1 d .
C9 C 0.5985(3) 0.1344(2) 0.29675(16) 0.0433(5) Uani 1 1 d .
H9A H 0.5764 0.1975 0.2251 0.065 Uiso 1 1 calc R
H9B H 0.5010 0.0888 0.3114 0.065 Uiso 1 1 calc R
H9C H 0.7253 0.0311 0.2996 0.065 Uiso 1 1 calc R
C10 C 0.6170(3) 0.1816(2) 0.49448(15) 0.0429(5) Uani 1 1 d .
H10A H 0.5265 0.1273 0.5088 0.064 Uiso 1 1 calc R
H10B H 0.5957 0.2761 0.5455 0.064 Uiso 1 1 calc R
H10C H 0.7478 0.0860 0.5028 0.064 Uiso 1 1 calc R
C11 C 0.7230(2) 0.3548(2) 0.35517(16) 0.0409(5) Uani 1 1 d .
H11A H 0.6997 0.4099 0.2814 0.061 Uiso 1 1 calc R
H11B H 0.8549 0.2611 0.3620 0.061 Uiso 1 1 calc R
H11C H 0.7022 0.4502 0.4056 0.061 Uiso 1 1 calc R
C12 C 0.2614(2) 0.3836(2) 0.00706(13) 0.0304(4) Uani 1 1 d .
C13 C 0.3405(3) 0.2184(2) -0.14977(15) 0.0396(4) Uani 1 1 d .
H13A H 0.3678 0.2336 -0.2260 0.059 Uiso 1 1 calc R
H13B H 0.2294 0.1900 -0.1435 0.059 Uiso 1 1 calc R
H13C H 0.4514 0.1178 -0.1150 0.059 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
C1 O1 C6 115.74(13)
C7 O3 C8 121.66(12)
C12 O5 C13 115.70(13)
C1 N1 C5 117.28(13)
H2 N2 H1 119(2)
H2 N2 C2 118.3(12)
H1 N2 C2 119.0(14)
N1 C1 O1 119.45(14)
N1 C1 C2 125.80(14)
O1 C1 C2 114.76(14)
N2 C2 C3 123.78(15)
N2 C2 C1 120.72(15)
C3 C2 C1 115.48(14)
C2 C3 C4 119.93(14)
C5 C4 C3 119.44(15)
N1 C5 C4 122.00(14)
N1 C5 C12 115.32(13)
C4 C5 C12 122.68(15)
O1 C6 C7 115.52(13)
O2 C7 O3 126.81(15)
O2 C7 C6 120.92(15)
O3 C7 C6 112.20(13)
O3 C8 C11 101.65(12)
O3 C8 C10 109.40(14)
C11 C8 C10 111.36(15)
O3 C8 C9 109.60(13)
C11 C8 C9 111.24(14)
C10 C8 C9 112.98(14)
O4 C12 O5 122.42(15)
O4 C12 C5 125.57(15)
O5 C12 C5 112.00(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.3735(18)
O1 C6 1.4256(19)
O2 C7 1.2039(18)
O3 C7 1.3269(19)
O3 C8 1.486(2)
O4 C12 1.2096(18)
O5 C12 1.3392(19)
O5 C13 1.4404(19)
N1 C1 1.306(2)
N1 C5 1.357(2)
N2 H2 0.85(2)
N2 H1 0.92(2)
N2 C2 1.365(2)
C1 C2 1.414(2)
C2 C3 1.385(2)
C3 C4 1.387(2)
C4 C5 1.379(2)
C5 C12 1.480(2)
C6 C7 1.515(2)
C8 C11 1.514(2)
C8 C10 1.516(2)
C8 C9 1.518(2)
