<i>N</i>-(4-Bromophenyl)-2-[(1-cyclohexylmethyl-1<i>H</i>-1,2,4-triazol-3-yl)sulfanyl]acetamide
Wang, Yue-Ping; Yan, Wan-Lu; Guo, Qiong; He, Yan-Ping; Acta Crystallographica Section E 68 (2012) o1495–; doi:10.1107/S1600536812015991

data_2234509
_publ_section_title
;
 <i>N</i>-(4-Bromophenyl)-2-[(1-cyclohexylmethyl-1<i>H</i>-1,2,4-triazol-3-yl)sulfanyl]acetamide
;
_journal_coeditor_code           BQ2348
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1495
_journal_paper_doi               10.1107/S1600536812015991
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H21 Br N4 O S'
_chemical_formula_moiety         'C17 H21 Br N4 O S'
_chemical_formula_sum            'C17 H21 Br N4 O S'
_chemical_formula_weight         409.35
_chemical_melting_point          398.80(10)
_chemical_name_systematic
;
<i>N</i>-(4-Bromophenyl)-2-[(1-cyclohexylmethyl-1<i>H</i>-1,2,4-triazol-
3-yl)sulfanyl]acetamide
;
_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                104.1320(10)
_cell_angle_beta                 90.8040(10)
_cell_angle_gamma                95.8200(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2061(8)
_cell_length_b                   9.5210(10)
_cell_length_c                   14.2862(16)
_cell_measurement_reflns_used    2212
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.34
_cell_volume                     944.84(18)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8793
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  0.7701
_exptl_absorpt_correction_T_min  0.5974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0382P)^2^+0.1448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                2644
_reflns_number_total             4076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bq2348.cif
_cod_data_source_block           I
_cod_database_code               2234509
_cod_database_fobs_code          2234509