1-(4-Bromophenyl)-3-butanoylthiourea
Saeed, Sohail; Rashid, Naghmana; Jasinski, Jerry P.; Butcher, Ray J.; Shoaib, Muhammad; Acta Crystallographica Section E 67 (2011) o46–; doi:10.1107/S1600536810050373

data_2228758
_publ_section_title
;
 1-(4-Bromophenyl)-3-butanoylthiourea
;
_journal_coeditor_code           IM2247
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o46
_journal_paper_doi               10.1107/S1600536810050373
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H13 Br N2 O S'
_chemical_formula_moiety         'C11 H13 Br N2 O S'
_chemical_formula_sum            'C11 H13 Br N2 O S'
_chemical_formula_weight         301.20
_chemical_melting_point          409
_chemical_name_systematic
;
1-(4-Bromophenyl)-3-butanoylthiourea
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.719(3)
_cell_angle_beta                 81.557(4)
_cell_angle_gamma                76.047(4)
_cell_formula_units_Z            4
_cell_length_a                   6.1746(3)
_cell_length_b                   10.7883(4)
_cell_length_c                   19.6450(8)
_cell_measurement_reflns_used    6019
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.4440
_cell_measurement_theta_min      5.0763
_cell_volume                     1256.23(10)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13276
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    3.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.738
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5362
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0784
_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^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                3535
_reflns_number_total             5362
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2247.cif
_cod_data_source_block           I
_cod_original_cell_volume        1256.23(9)
_cod_database_code               2228758
_cod_database_fobs_code          2228758