Crystal structure of 1-(1,3-benzothiazol-2-yl)-3-(4-bromobenzoyl)thiourea
Sow, Salif; Thiam, Mariama; Odame, Felix; Thiam, Elhadj Ibrahima; Diouf, Ousmane; Ellena, Javier; Gaye, Mohamed; Tshentu, Zenixole; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 663–666; doi:10.1107/S2056989024004742

data_2023142
_publ_section_title
;
 Crystal structure of 1-(1,3-benzothiazol-2-yl)-3-(4-bromobenzoyl)thiourea
;
_journal_coeditor_code           PK2706
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              663
_journal_page_last               666
_journal_paper_doi               10.1107/S2056989024004742
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C15 H10 Br N3 O S2'
_chemical_formula_moiety         'C15 H10 Br N3 O S2'
_chemical_formula_sum            'C15 H10 Br N3 O S2'
_chemical_formula_weight         392.29
_chemical_name_systematic
;
1-(1,3-Benzothiazol-2-yl)-3-(4-bromobenzoyl)thiourea
;
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.606(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5009(5)
_cell_length_b                   6.4130(2)
_cell_length_c                   17.9147(7)
_cell_measurement_reflns_used    9123
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      33.9080
_cell_measurement_theta_min      3.0900
_cell_volume                     1507.55(10)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.105
_exptl_absorpt_coefficient_mu    3.007
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0191P)^2^+1.3729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                2581
_reflns_number_total             3074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2706.cif
_cod_data_source_block           I
_cod_original_cell_volume        1507.54(10)
_cod_database_code               2023142
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.847
_shelx_hkl_checksum              1491
_shelx_res_checksum              13537