3-Nitro-<i>N</i>-[(pyrrolidin-1-yl)carbothioyl]benzamide
Zulkifli, Nursakinah; Yusoff, Siti Fairus M.; Yamin, Bohari M.; Acta Crystallographica Section E 68 (2012) o1785–; doi:10.1107/S1600536812021319

data_2235226
_publ_section_title
;
 3-Nitro-<i>N</i>-[(pyrrolidin-1-yl)carbothioyl]benzamide
;
_journal_coeditor_code           RZ2750
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1785
_journal_paper_doi               10.1107/S1600536812021319
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H13 N3 O3 S'
_chemical_formula_moiety         'C12 H13 N3 O3 S'
_chemical_formula_sum            'C12 H13 N3 O3 S'
_chemical_formula_weight         279.31
_chemical_name_systematic
;
3-Nitro-<i>N</i>-[(pyrrolidin-1-yl)carbothioyl]benzamide
;
_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                 97.168(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.331(3)
_cell_length_b                   13.543(3)
_cell_length_c                   8.5982(19)
_cell_measurement_reflns_used    2210
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     1309.1(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7272
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9774
_exptl_absorpt_correction_T_min  0.9320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2288
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0630P)^2^+0.5394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                1853
_reflns_number_total             2288
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2750.cif
_cod_data_source_block           I
_cod_original_cell_volume        1309.2(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235226
_cod_database_fobs_code          2235226