Crystal structure of <i>N</i>-[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]-2-(cyclohexylsulfanyl)acetamide
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Hussein, Bahgat R. M.; Albayati, Mustafa R.; Acta Crystallographica Section E 70 (2014) o1031–o1032; doi:10.1107/S1600536814018534

data_2239916
_publ_section_title
;
 Crystal structure of
 <i>N</i>-[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]-2-(cyclohexylsulfanyl)acetamide
;
_journal_coeditor_code           BH2502
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1031
_journal_page_last               o1032
_journal_paper_doi               10.1107/S1600536814018534
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H20 N4 O S2'
_chemical_formula_moiety         'C15 H20 N4 O S2'
_chemical_formula_sum            'C15 H20 N4 O S2'
_chemical_formula_weight         336.47
_chemical_melting_point          463
_chemical_name_systematic
<i>N</i>-[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]-2-(cyclohexylsulfanyl)acetamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 92.5330(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2269(8)
_cell_length_b                   24.655(3)
_cell_length_c                   9.6933(11)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.982
_cell_measurement_theta_min      2.259
_cell_volume                     1725.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0472
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31462
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         29.002
_diffrn_reflns_theta_min         2.260
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.7171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                3713
_reflns_number_total             4538
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2502sup1.cif
_cod_data_source_block           I
_cod_database_code               2239916
_cod_database_fobs_code          2239916
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              22427
_shelxl_version_number           2.014