Three polymorphs of 3-(3-phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-1-benzopyran-2-one formed from different solvents
Shishkina, Svitlana V.; Konovalova, Irina S.; Trostianko, Pavlo V.; Geleverya, Anna O.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D.; Acta Crystallographica Section C 75 (2019) 822–832; doi:10.1107/S2053229619006405

data_2021654
_publ_section_title
;
 Three polymorphs of
 3-(3-phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-1-benzopyran-2-one
 formed from different solvents
;
_journal_coeditor_code           KU3237
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              822
_journal_page_last               832
_journal_paper_doi               10.1107/S2053229619006405
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C17 H11 N3 O2'
_chemical_formula_sum            'C17 H11 N3 O2'
_chemical_formula_weight         289.29
_chemical_name_systematic
;
3-(3-Phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-1-benzopyran-2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 107.811(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8355(11)
_cell_length_b                   19.512(3)
_cell_length_c                   10.881(2)
_cell_measurement_reflns_used    881
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.257
_cell_measurement_theta_min      3.667
_cell_volume                     1381.7(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_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  'Rigaku Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10615
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         3.130
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       stick
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.219
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 637 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -3.5(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4818
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0928
_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^)+(0.1063P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2633
_reflns_number_gt                2351
_reflns_number_total             4818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3237sup1.cif
_cod_data_source_block           1m
_cod_database_code               2021654
_cod_database_fobs_code          2021654
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.995