4-Amino-3-{5-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)carbonyl]-2,6-dimethyl-3-pyridyl}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Lu, Dong-Liang; Zhang, Min; Song, Li-Ping; Huang, Pei-Gang; Zhang, Jun; Acta Crystallographica Section E 63 (2007) o3846–o3846; doi:10.1107/S1600536807038640

data_2215283
_publ_section_title
4-Amino-3-{5-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)carbonyl]-2,6-dimethyl-3-pyridyl}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
_journal_coeditor_code           WK2068
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3846
_journal_page_last               o3846
_journal_paper_doi               10.1107/S1600536807038640
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H17 N7 O S'
_chemical_formula_moiety         'C15 H17 N7 O S'
_chemical_formula_sum            'C15 H17 N7 O S'
_chemical_formula_weight         343.42
_chemical_name_systematic
;4-Amino-3-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]-2,6-dimethyl-3-pyridyl}-
1H-1,2,4-triazole-5(4H)-thione
;
_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           SHELXL97
_cell_angle_alpha                102.186(7)
_cell_angle_beta                 90.633(8)
_cell_angle_gamma                90.074(8)
_cell_formula_units_Z            2
_cell_length_a                   8.039(5)
_cell_length_b                   8.428(5)
_cell_length_c                   12.391(8)
_cell_measurement_reflns_used    1268
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.68
_cell_volume                     820.6(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4304
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_correction_T_min  0.9581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.453
_refine_ls_extinction_coef       0.004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.5239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                2142
_reflns_number_total             2861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk2068.cif
_cod_data_source_block           I
_cod_original_cell_volume        820.5(9)
_cod_database_code               2215283
_cod_database_fobs_code          2215283