Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-<i>N</i>-phenyl-3,4-dihydroquinazoline-2-carbothioamide
Pirnazarova, Nasiba; Yakubov, Ubaydullo; Allabergenova, Sevara; Tojiboev, Akmaljon; Turgunov, Kambarali; Elmuradov, Burkhon; Acta Crystallographica Section E 78 (2022) 47–50; doi:10.1107/S2056989021013116

data_2243946
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 3-methyl-4-oxo-<i>N</i>-phenyl-3,4-dihydroquinazoline-2-carbothioamide
;
_journal_coeditor_code           WM5629
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              47
_journal_page_last               50
_journal_paper_doi               10.1107/S2056989021013116
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C16 H13 N3 O S'
_chemical_formula_moiety         'C16 H13 N3 O S'
_chemical_formula_sum            'C16 H13 N3 O S'
_chemical_formula_weight         295.35
_chemical_name_systematic
;
3-Methyl-4-oxo-<i>N</i>-phenyl-3,4-dihydroquinazoline-2-carbothioamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 110.646(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.7685(3)
_cell_length_b                   16.3641(3)
_cell_length_c                   16.3798(3)
_cell_measurement_reflns_used    9141
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      71.1000
_cell_measurement_theta_min      2.6930
_cell_volume                     2951.85(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020), Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      566(2)
_diffrn_detector_area_resol_mean 10.00000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16801
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.415
_diffrn_reflns_theta_min         3.952
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.425
_refine_ls_extinction_coef       0.00124(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015a)
;
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.6163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                4788
_reflns_number_total             5685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5629sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2243946.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243946
_cod_database_fobs_code          2243946
_shelx_estimated_absorpt_t_min   0.640
_shelx_estimated_absorpt_t_max   0.695
_shelx_hkl_checksum              53957
_shelx_res_checksum              82559