<i>N</i>-(<i>p</i>-Tolyl)thioacetamide
Śmiszek-Lindert, Wioleta; Nowak, Maria; Kusz, Joachim; Acta Crystallographica Section E 63 (2007) o3917–o3917; doi:10.1107/S1600536807041633

data_2215254
_publ_section_title
;
 <i>N</i>-(<i>p</i>-Tolyl)thioacetamide
;
_journal_coeditor_code           RK2038
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3917
_journal_page_last               o3917
_journal_paper_doi               10.1107/S1600536807041633
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H11 N S'
_chemical_formula_moiety         'C9 H11 N S'
_chemical_formula_sum            'C9 H11 N S'
_chemical_formula_weight         165.25
_chemical_melting_point          407
_chemical_name_systematic
;
N-(p-Tolyl)thioacetamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.6695(9)
_cell_length_b                   8.7917(5)
_cell_length_c                   14.9870(8)
_cell_measurement_reflns_used    1536
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.85
_cell_measurement_theta_min      2.98
_cell_volume                     1801.11(18)
_computing_cell_refinement
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>ORTEP-3</i>, (Farrugia, 1997)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2007)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Oxford Diffraction KM-4 CCD Sapphire3'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16454
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.85
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0642P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                1913
_reflns_number_total             3039
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2038.cif
_cod_data_source_block           I
_cod_database_code               2215254
_cod_database_fobs_code          2215254