1-(3-Bromophenyl)-3-pivaloylthiourea
Sultana, Sarwat; Khawar Rauf, M.; Ebihara, Masahiro; Badshah, Amin; Acta Crystallographica Section E 63 (2007) o2602–o2602; doi:10.1107/S1600536807019071

data_2213637
_publ_section_title
;
 1-(3-Bromophenyl)-3-pivaloylthiourea
;
_journal_coeditor_code           ZL2018
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2602
_journal_page_last               o2602
_journal_paper_doi               10.1107/S1600536807019071
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H15 Br N2 O S'
_chemical_formula_moiety         'C12 H15 Br N2 O S'
_chemical_formula_sum            'C12 H15 Br N2 O S'
_chemical_formula_weight         315.23
_chemical_name_common            1-(3-Bromophenyl)-3-pivaloylthiourea
_chemical_name_systematic
;
1-(3-Bromophenyl)-3-pivaloylthiourea
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.188(4)
_cell_length_b                   10.250(7)
_cell_length_c                   21.268(14)
_cell_measurement_reflns_used    4509
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1349.0(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2001)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and TEXSAN'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10869
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.451
_refine_ls_abs_structure_details 'Flack (1983), 1275 Friedel pairs'
_refine_ls_abs_structure_Flack   0.012(12)
_refine_ls_extinction_coef       0.0030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+2.2104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                2965
_reflns_number_total             3073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2018.cif
_cod_data_source_block           I
_cod_original_cell_volume        1348.9(15)
_cod_database_code               2213637
_cod_database_fobs_code          2213637