<i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-phenylthiourea
Yamin, Bohari M.; Othman, Nur Eliyanti Ali; Yusof, M. Sukeri M.; Embong, Farhana.; Acta Crystallographica Section E 67 (2011) o419–; doi:10.1107/S1600536811001498

data_2229082
_publ_section_title
;
 <i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-phenylthiourea
;
_journal_coeditor_code           HG2783
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o419
_journal_paper_doi               10.1107/S1600536811001498
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H13 Cl N2 O S'
_chemical_formula_moiety         'C11 H13 Cl N2 O S'
_chemical_formula_sum            'C11 H13 Cl N2 O S'
_chemical_formula_weight         256.74
_chemical_melting_point_gt       392.3
_chemical_melting_point_lt       393.2
_chemical_name_systematic
;
<i>N</i>-(4-Chlorobutanoyl)-<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                 112.408(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.610(3)
_cell_length_b                   10.244(2)
_cell_length_c                   18.230(4)
_cell_measurement_reflns_used    3372
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.3
_cell_volume                     2522.4(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, 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
;
_diffrn_measurement_method       \w
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14531
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.8066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max_lt       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^)+(0.0595P)^2^+0.9697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                3195
_reflns_number_total             4706
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            hg2783.cif
_cod_data_source_block           I
_cod_original_cell_volume        2522.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229082
_cod_database_fobs_code          2229082