<i>N</i>-(4-Bromobutanoyl)-<i>N</i>'-phenylthiourea
Yamin, Bohari M.; Othman, Nur Eliyanti Ali; Acta Crystallographica Section E 67 (2011) o1629–; doi:10.1107/S1600536811021684

data_2230608
_publ_section_title
;
 <i>N</i>-(4-Bromobutanoyl)-<i>N</i>'-phenylthiourea
;
_journal_coeditor_code           DN2691
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1629
_journal_paper_doi               10.1107/S1600536811021684
_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_gt       392.3
_chemical_melting_point_lt       393.2
_chemical_name_systematic
;
<i>N</i>-(4-Bromobutanoyl)-<i>N</i>'-phenylthiourea
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.220(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.689(3)
_cell_length_b                   10.349(2)
_cell_length_c                   18.249(4)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.49
_cell_volume                     2586.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector diffractometer
;
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15722
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.322
_exptl_absorpt_correction_T_max  0.7323
_exptl_absorpt_correction_T_min  0.2874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0843P)^2^+2.7585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                3076
_reflns_number_total             5077
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            dn2691.cif
_cod_data_source_block           I
_cod_original_cell_volume        2586.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230608
_cod_database_fobs_code          2230608