Crystal structure of 2-methyl-<i>N</i>-{[2-(pyridin-2-yl)ethyl]carbamothioyl}benzamide
Ameram, Nadiah; Adam, Farook; Acta Crystallographica Section E 71 (2015) o636–; doi:10.1107/S2056989015013559

data_2240993
_publ_section_title
;
 Crystal structure of
 2-methyl-<i>N</i>-{[2-(pyridin-2-yl)ethyl]carbamothioyl}benzamide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o636
_journal_paper_doi               10.1107/S2056989015013559
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H17 N3 O S'
_chemical_formula_moiety         'C16 H17 N3 O S'
_chemical_formula_sum            'C16 H17 N3 O S'
_chemical_formula_weight         299.38
_chemical_name_systematic
;
2-Methyl-<i>N</i>-{[2-(pyridin-2-yl)ethyl]carbamothioyl}benzamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                86.1868(13)
_cell_angle_beta                 83.3739(13)
_cell_angle_gamma                73.8746(13)
_cell_formula_units_Z            2
_cell_length_a                   8.5434(4)
_cell_length_b                   8.7477(4)
_cell_length_c                   11.0530(5)
_cell_measurement_reflns_used    8347
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.43
_cell_volume                     787.73(6)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
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(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30520
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.292
_diffrn_reflns_theta_min         1.856
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.8669
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.424
_exptl_crystal_size_min          0.224
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0515P)^2^+0.2342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                3412
_reflns_number_total             4698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5173sup1.cf
_cod_data_source_block           I
_cod_database_code               2240993
_cod_database_fobs_code          2240993
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              43695
_shelx_res_checksum              77343