2-{[5-(Adamantan-1-yl)-4-methyl-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}-<i>N</i>,<i>N</i>-dimethylethanamine
El-Emam, Ali A.; Lahsasni, Siham; Asiri, Hanadi H.; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o1356–; doi:10.1107/S160053681201464X

data_2234791
_publ_section_title
;
 2-{[5-(Adamantan-1-yl)-4-methyl-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}-<i>N</i>,<i>N</i>-dimethylethanamine
;
_journal_coeditor_code           RZ2734
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1356
_journal_paper_doi               10.1107/S160053681201464X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H28 N4 S'
_chemical_formula_moiety         'C17 H28 N4 S'
_chemical_formula_sum            'C17 H28 N4 S'
_chemical_formula_weight         320.49
_chemical_name_systematic
;
2-{[5-(Adamantan-1-yl)-4-methyl-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}-
<i>N</i>,<i>N</i>-dimethylethanamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.766(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5133(7)
_cell_length_b                   10.3779(5)
_cell_length_c                   14.3044(8)
_cell_measurement_reflns_used    3932
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      69.17
_cell_measurement_theta_min      7.74
_cell_volume                     1778.63(17)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3267
_diffrn_reflns_theta_full        69.79
_diffrn_reflns_theta_max         69.79
_diffrn_reflns_theta_min         7.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  0.9233
_exptl_absorpt_correction_T_min  0.2036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.588
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.1111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                2846
_reflns_number_total             3267
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2734.cif
_cod_data_source_block           I
_cod_original_cell_volume        1778.63(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234791
_cod_database_fobs_code          2234791