Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures
Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619010485

data_2108490
_publ_section_title
;
 Influence of <i>ortho</i>-substituent on the molecular and crystal
 structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and
 polymorphic structures
;
_journal_coeditor_code           XK5058SUP1
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619010485
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'C16 H12 N2 O2'
_chemical_formula_weight         264.28
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
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_cell_formula_units_Z            2
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_cell_length_c                   15.436(2)
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_cell_measurement_theta_min      3.985
_cell_volume                     632.18(18)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4959
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.362
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       stick
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.214
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_refine_ls_extinction_coef       0.015(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0679
_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/[\s^2^(Fo^2^)+(0.0628P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1143
_reflns_number_total             2219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xk5058sup1.cif
_cod_data_source_block           1h
_cod_original_cell_volume        632.16(19)
_cod_database_code               2108490
_cod_database_fobs_code          2108490
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              10964
_shelx_hkl_checksum              53604