4-Bromo-<i>N</i>-(di-<i>n</i>-propylcarbamothioyl)benzamide
Binzet, Gün; Flörke, Ulrich; Külcü, Nevzat; Arslan, Hakan; Acta Crystallographica Section E 65 (2009) o452–o453; doi:10.1107/S1600536809003511

data_2220963
_publ_section_title
;
 4-Bromo-<i>N</i>-(di-<i>n</i>-propylcarbamothioyl)benzamide
;
_journal_coeditor_code           AT2717
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o452
_journal_page_last               o453
_journal_paper_doi               10.1107/S1600536809003511
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H19 Br N2 O S'
_chemical_formula_moiety         'C14 H19 Br N2 O S'
_chemical_formula_sum            'C14 H19 Br N2 O S'
_chemical_formula_weight         343.28
_chemical_name_systematic
;
4-Bromo-<i>N</i>-(di-<i>n</i>-propylcarbamothioyl)benzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.956(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.104(3)
_cell_length_b                   9.6940(12)
_cell_length_c                   16.208(2)
_cell_measurement_reflns_used    948
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.51
_cell_volume                     3136.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27091
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  430
_diffrn_standards_number         2739
_exptl_absorpt_coefficient_mu    2.749
_exptl_absorpt_correction_T_max  0.6522
_exptl_absorpt_correction_T_min  0.3520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.700
_refine_diff_density_min         -0.714
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7470
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0334P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                4686
_reflns_number_total             7470
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2717.cif
_cod_data_source_block           I
_cod_original_cell_volume        3135.9(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220963
_cod_database_fobs_code          2220963