(<i>R</i>)-1-(4-Bromobenzoyl)-4-(1-phenylpropyl)thiosemicarbazide
Serwer, Monazza; Khawar Rauf, M.; Ebihara, Masahiro; Hameed, Shahid; Acta Crystallographica Section E 64 (2008) o812–; doi:10.1107/S1600536808006806

data_2218136
_publ_section_title
;
 (<i>R</i>)-1-(4-Bromobenzoyl)-4-(1-phenylpropyl)thiosemicarbazide
;
_journal_coeditor_code           HG2385
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o812
_journal_paper_doi               10.1107/S1600536808006806
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H18 Br N3 O S'
_chemical_formula_moiety         'C17 H18 Br N3 O S'
_chemical_formula_sum            'C17 H18 Br N3 O S'
_chemical_formula_weight         392.31
_chemical_name_systematic
;
(<i>R</i>)-1-(4-Bromobenzoyl)-4-(1-phenylpropyl)thiosemicarbazide
;
_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                   6.263(3)
_cell_length_b                   9.698(5)
_cell_length_c                   27.651(15)
_cell_measurement_reflns_used    4820
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     1679.5(15)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2001)'
_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 (Sheldrick, 2008) and TEXSAN (Molecular Structure
Corporation & Rigaku, 2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13732
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  0.6265
_exptl_absorpt_correction_T_min  0.5117
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.352
_refine_ls_abs_structure_details 'Flack (1983), 1584 Friedel pairs'
_refine_ls_abs_structure_Flack   0.020(10)
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+1.3691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                3516
_reflns_number_total             3824
_reflns_threshold_expression     ' I>2\s(I)'
_cod_data_source_file            hg2385.cif
_cod_data_source_block           I
_cod_database_code               2218136
_cod_database_fobs_code          2218136