1-(2-Bromo-4-methylphenyl)-3,3-dimethylthiourea
El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M.; IUCrData 3 (2018) x180045–; doi:10.1107/S2414314618000457

data_1548679
_publ_section_title
;
 1-(2-Bromo-4-methylphenyl)-3,3-dimethylthiourea
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180045
_journal_paper_doi               10.1107/S2414314618000457
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C10 H13 Br N2 S'
_chemical_formula_moiety         'C10 H13 Br N2 S'
_chemical_formula_sum            'C10 H13 Br N2 S'
_chemical_formula_weight         273.19
_chemical_name_systematic
;
1-(2-Bromo-4-methylphenyl)-3,3-dimethylthiourea
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 112.380(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2617(7)
_cell_length_b                   8.0222(4)
_cell_length_c                   12.7397(7)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      73.5610
_cell_measurement_theta_min      4.2150
_cell_volume                     1158.76(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and CHEMDRAW Ultra (Cambridge Soft, 2001)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7605
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.143
_diffrn_reflns_theta_min         4.260
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.222
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0720P)^2^+0.3056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                2035
_reflns_number_total             2318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4152sup1.cif
_cod_data_source_block           I
_cod_database_code               1548679
_cod_database_fobs_code          1548679
_shelx_estimated_absorpt_t_min   0.347
_shelx_estimated_absorpt_t_max   0.750
_shelx_hkl_checksum              98565
_shelx_res_checksum              5332
_shelxl_version_number           .2013