1-(3-Bromophenyl)-3-[3-(4-isobutylphenyl)propanoyl]thiourea
Saeed, Aamer; Flörke, Ulrich; Acta Crystallographica Section E 62 (2006) o2528–o2530; doi:10.1107/S1600536806019143

data_2209114
_publ_section_title
;
 1-(3-Bromophenyl)-3-[3-(4-isobutylphenyl)propanoyl]thiourea
;
_journal_coeditor_code           BT2094
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2528
_journal_page_last               o2530
_journal_paper_doi               10.1107/S1600536806019143
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H23 Br N2 O S'
_chemical_formula_moiety         'C20 H23 Br N2 O S'
_chemical_formula_sum            'C20 H23 Br N2 O S'
_chemical_formula_weight         419.37
_chemical_name_systematic
;
1-(3-Bromophenyl)-3-[3-(4-isobutylphenyl)propanoyl]thiourea
;
_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                 92.4060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4471(8)
_cell_length_b                   7.7226(4)
_cell_length_c                   17.4659(10)
_cell_measurement_reflns_used    6541
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.33
_cell_volume                     1946.94(18)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18926
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  430
_diffrn_standards_number         6546
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  0.5341
_exptl_absorpt_correction_T_min  0.4226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.917
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0454P)^2^+1.0691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                4100
_reflns_number_total             4711
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2094.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209114
_cod_database_fobs_code          2209114