<i>N</i>-(2-Chloro-4-nitrophenyl)-<i>N</i>'-octanoylthiourea
Yusof, M. Sukeri M.; Ramlee, Nurul Ain M.; Kadir, Maisara A.; Yamin, Bohari M.; Acta Crystallographica Section E 63 (2007) o2552–o2553; doi:10.1107/S1600536807017266

data_2213134
_publ_section_title
;
 <i>N</i>-(2-Chloro-4-nitrophenyl)-<i>N</i>'-octanoylthiourea
;
_journal_coeditor_code           BI2174
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2552
_journal_page_last               o2553
_journal_paper_doi               10.1107/S1600536807017266
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H20 Cl N3 O3 S'
_chemical_formula_moiety         'C15 H20 Cl N3 O3 S'
_chemical_formula_sum            'C15 H20 Cl N3 O3 S'
_chemical_formula_weight         357.85
_chemical_name_systematic
;
<i>N</i>-(2-Chloro-4-nitrophenyl)-<i>N</i>'-octanoylthiourea
;
_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                 111.960(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.737(4)
_cell_length_b                   9.355(3)
_cell_length_c                   15.992(5)
_cell_measurement_reflns_used    769
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.7
_cell_volume                     1767.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8878
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.9205
_exptl_absorpt_correction_T_min  0.8870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.050
_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^)+(0.0574P)^2^+0.734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.118
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                2311
_reflns_number_total             3105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2174.cif
_cod_data_source_block           I
_cod_original_cell_volume        1767.3(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213134
_cod_database_fobs_code          2213134