5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4<i>H</i>-1,2,4-triazole
Al-Abdullah, Ebtehal S.; El-Emam, Ali A.; Ghabbour, Hazem A.; Chantrapromma, Suchada; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o2427–o2428; doi:10.1107/S1600536812030784

data_2235876
_publ_section_title
;
 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4<i>H</i>-1,2,4-triazole
;
_journal_coeditor_code           IS5162
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2427
_journal_page_last               o2428
_journal_paper_doi               10.1107/S1600536812030784
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H25 N3 S'
_chemical_formula_moiety         'C20 H25 N3 S'
_chemical_formula_sum            'C20 H25 N3 S'
_chemical_formula_weight         339.49
_chemical_melting_point_gt       456
_chemical_melting_point_lt       458
_chemical_name_systematic
;
5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4<i>H</i>-1,2,4-triazole
;
_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                94.610(2)
_cell_angle_beta                 95.568(3)
_cell_angle_gamma                98.317(3)
_cell_formula_units_Z            4
_cell_length_a                   6.4554(3)
_cell_length_b                   14.0258(6)
_cell_length_c                   20.2264(9)
_cell_measurement_reflns_used    6505
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      69.86
_cell_measurement_theta_min      3.71
_cell_volume                     1795.23(14)
_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
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22288
_diffrn_reflns_theta_full        69.86
_diffrn_reflns_theta_max         69.86
_diffrn_reflns_theta_min         3.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.9002
_exptl_absorpt_correction_T_min  0.3100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.94
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.263
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0644P)^2^+0.2321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                4522
_reflns_number_total             6505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5162.cif
_cod_data_source_block           I
_cod_database_code               2235876
_cod_database_fobs_code          2235876