Crystal structure of 2-methyl-<i>N</i>-[(4-methylpyridin-2-yl)carbamothioyl]benzamide
Ameram, Nadiah; Adam, Farook; Fatihah, Nur Nadia; Al-Juaid, Salih; Acta Crystallographica Section E 71 (2015) o356–; doi:10.1107/S2056989015007860

data_2240599
_publ_section_title
;
 Crystal structure of
 2-methyl-<i>N</i>-[(4-methylpyridin-2-yl)carbamothioyl]benzamide
;
_journal_coeditor_code           SU5119
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o356
_journal_paper_doi               10.1107/S2056989015007860
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H15 N3 O S'
_chemical_formula_moiety         'C15 H15 N3 O S'
_chemical_formula_sum            'C15 H15 N3 O S'
_chemical_formula_weight         285.36
_chemical_name_systematic
;
2-Methyl-<i>N</i>-[(4-methylpyridin-2-yl)carbamothioyl]benzamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.312(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7131(3)
_cell_length_b                   6.2423(2)
_cell_length_c                   19.5376(5)
_cell_measurement_reflns_used    5643
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.85
_cell_volume                     1422.39(7)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0306
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15037
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.746
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.543
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0369P)^2^+0.6623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                3112
_reflns_number_total             3780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5119sup1.cif
_cod_data_source_block           I
_cod_database_code               2240599
_cod_database_fobs_code          2240599
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.960
_shelx_hkl_checksum              55733
_shelx_res_checksum              19445