Crystal structure of 2-(2,5-dimethoxyphenyl)benzo[<i>d</i>]thiazole
Metwally, Nadia H.; Elgemeie, Galal H.; Jones, Peter G.; Acta Crystallographica Section E 78 (2022) 445–448; doi:10.1107/S2056989022003279

data_2244064
_publ_section_title
;
 Crystal structure of 2-(2,5-dimethoxyphenyl)benzo[<i>d</i>]thiazole
;
_journal_coeditor_code           VM2262
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              445
_journal_page_last               448
_journal_paper_doi               10.1107/S2056989022003279
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C15 H13 N O2 S'
_chemical_formula_moiety         'C15 H13 N O2 S'
_chemical_formula_sum            'C15 H13 N O2 S'
_chemical_formula_weight         271.32
_chemical_name_systematic
;
2-(2,5-Dimethoxyphenyl)benzo[<i>d</i>]thiazole
;
_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-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.1273(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6666(2)
_cell_length_b                   13.8922(2)
_cell_length_c                   6.26063(10)
_cell_measurement_reflns_used    88513
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.3970
_cell_measurement_theta_min      2.8080
_cell_volume                     1255.74(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'XtaLAB Synergy, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            123768
_diffrn_reflns_theta_full        37.500
_diffrn_reflns_theta_max         38.259
_diffrn_reflns_theta_min         2.034
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0489P)^2^+0.2455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                6156
_reflns_number_total             6759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2262sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244064
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              63294
_shelx_res_checksum              30167
_cod_database_fobs_code 2244064