6-(Adamantan-1-yl)-3-(3-fluorophenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
Khan, Mahmood-ul-Hassan; Hameed, Shahid; Akhtar, Tashfeen; Stoeckli-Evans, Helen; Acta Crystallographica Section E 66 (2010) o3215–o3216; doi:10.1107/S1600536810046428

data_2228452
_publ_section_title
;
 6-(Adamantan-1-yl)-3-(3-fluorophenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
;
_journal_coeditor_code           KP2286
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3215
_journal_page_last               o3216
_journal_paper_doi               10.1107/S1600536810046428
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H19 F N4 S'
_chemical_formula_moiety         'C19 H19 F N4 S'
_chemical_formula_sum            'C19 H19 F N4 S'
_chemical_formula_weight         354.44
_chemical_name_systematic
;
6-(Adamantan-1-yl)-3-(3-fluorophenyl)-1,2,4-
triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 117.379(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6385(16)
_cell_length_b                   6.6555(5)
_cell_length_c                   11.6634(16)
_cell_measurement_reflns_used    4261
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      3.05
_cell_volume                     802.2(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2006)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and <i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publcif (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6164
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1708
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0449P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                1223
_reflns_number_total             1708
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2286.cif
_cod_data_source_block           I
_cod_original_cell_volume        802.25(17)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2228452
_cod_database_fobs_code          2228452