Crystal structure of 3-(benzo[<i>d</i>]thia-zol-2-yl)-6-methyl-2<i>H</i>-chromen-2-one.
Abdallah, Amira E. M.; Elgemeie, Galal H.; Jones, Peter G.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 504–507; doi:10.1107/S205698902300347X

data_2022754
_publ_section_title
;
 Crystal structure of
 3-(benzo[<i>d</i>]thia-zol-2-yl)-6-methyl-2<i>H</i>-chromen-2-one.
;
_journal_coeditor_code           YZ2033
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              504
_journal_page_last               507
_journal_paper_doi               10.1107/S205698902300347X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C17 H11 N O2 S'
_chemical_formula_moiety         'C17 H11 N O2 S'
_chemical_formula_sum            'C17 H11 N O2 S'
_chemical_formula_weight         293.33
_chemical_name_systematic
;
3-(Benzo[<i>d</i>]thiazol-2-yl)-6-methyl-2<i>H</i>-chromen-2-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                82.779(2)
_cell_angle_beta                 76.016(2)
_cell_angle_gamma                75.078(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1592(2)
_cell_length_b                   9.0048(2)
_cell_length_c                   10.8678(3)
_cell_measurement_reflns_used    15669
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.8970
_cell_measurement_theta_min      5.0670
_cell_volume                     655.42(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku 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_unetI/netI     0.0066
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4408
_diffrn_reflns_theta_full        77.000
_diffrn_reflns_theta_max         77.645
_diffrn_reflns_theta_min         4.202
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       lath
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0690P)^2^+0.1477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                4313
_reflns_number_total             4408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2033sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022754.cif.'
_cod_database_code               2022754
_cod_database_fobs_code          2022754
_shelx_estimated_absorpt_t_min   0.665
_shelx_estimated_absorpt_t_max   0.936
_shelx_hkl_checksum              1147
_shelx_res_checksum              55389