5-Acetyl-4-amino-2-benzylsulfanyl-6-methylnicotinonitrile
Wen-Yan Mo; Hong-Wu He; Acta Crystallographica Section E 63 (2007) o3569–o3569; doi:10.1107/S1600536807034836

data_2214484
_publ_section_title
;
 5-Acetyl-4-amino-2-benzylsulfanyl-6-methylnicotinonitrile
;
_journal_coeditor_code           AT2335
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3569
_journal_page_last               o3569
_journal_paper_doi               10.1107/S1600536807034836
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H15 N3 O S'
_chemical_formula_moiety         'C16 H15 N3 O S'
_chemical_formula_sum            'C16 H15 N3 O S'
_chemical_formula_weight         297.37
_chemical_name_systematic
;
5-Acetyl-4-amino-2-benzylsulfanyl-6-methylnicotinonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.0070(10)
_cell_angle_beta                 105.0270(10)
_cell_angle_gamma                101.5520(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6850(5)
_cell_length_b                   9.9127(6)
_cell_length_c                   10.3236(7)
_cell_measurement_reflns_used    822
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.22
_cell_measurement_theta_min      2.45
_cell_volume                     757.78(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5133
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.9663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0923P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                1413
_reflns_number_total             2621
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2335.cif
_cod_data_source_block           I
_cod_database_code               2214484
_cod_database_fobs_code          2214484