Crystal structure of <i>N</i>-(propan-2-ylcarbamothioyl)benzamide
Jasinski, Jerry P.; Akkurt, Mehmet; Mohamed, Shaaban K.; Gad, Mohamed A.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o56–o57; doi:10.1107/S2056989014027133

data_2240730
_publ_section_title
;
 Crystal structure of <i>N</i>-(propan-2-ylcarbamothioyl)benzamide
;
_journal_coeditor_code           TK5351
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o56
_journal_page_last               o57
_journal_paper_doi               10.1107/S2056989014027133
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C11 H14 N2 O S'
_chemical_formula_moiety         'C11 H14 N2 O S'
_chemical_formula_sum            'C11 H14 N2 O S'
_chemical_formula_weight         222.30
_chemical_name_systematic
;
<i>N</i>-(Propan-2-ylcarbamothioyl)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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 102.031(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2147(4)
_cell_length_b                   5.3988(2)
_cell_length_c                   19.6834(7)
_cell_measurement_reflns_used    1804
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.4340
_cell_measurement_theta_min      4.0190
_cell_volume                     1165.57(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Gruene <i>et al.</i>,  2014)
;
_computing_structure_solution
;
SHELXS2014 (Gruene <i>et al.</i>,  2014)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3844
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         71.31
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2189
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+0.3862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                1944
_reflns_number_total             2189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5351sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240730
_cod_database_fobs_code          2240730