Crystal structure of 4-(benzo[<i>d</i>]thia-zol-2-yl)-1,2-dimethyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one.
Elboshi, Heba A.; Azzam, Rasha A.; Elgemeie, Galal H.; Jones, Peter G.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 289–291; doi:10.1107/S2056989024001257

data_2023032
_publ_section_title
;
 Crystal structure of
 4-(benzo[<i>d</i>]thia-zol-2-yl)-1,2-dimethyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one.
;
_journal_coeditor_code           YZ2050
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              289
_journal_page_last               291
_journal_paper_doi               10.1107/S2056989024001257
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C12 H11 N3 O S'
_chemical_formula_moiety         'C12 H11 N3 O S'
_chemical_formula_sum            'C12 H11 N3 O S'
_chemical_formula_weight         245.30
_chemical_name_systematic
4-(Benzo[<i>d</i>]thiazol-2-yl)-1,2-dimethyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 97.9460(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.78308(12)
_cell_length_b                   11.66215(16)
_cell_length_c                   11.00169(15)
_cell_measurement_reflns_used    32695
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.3970
_cell_measurement_theta_min      5.0830
_cell_volume                     1116.08(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
XP, Version 5.03 (Bruker, 1998)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Synergy'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            46018
_diffrn_reflns_theta_full        77.000
_diffrn_reflns_theta_max         77.640
_diffrn_reflns_theta_min         5.084
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0434P)^2^+0.4017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                2280
_reflns_number_total             2367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2050sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023032.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023032
_cod_database_fobs_code          2023032
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.930
_shelx_hkl_checksum              45494
_shelx_res_checksum              30519