1,3-Dimethyl-5-methylsulfonyl-1<i>H</i>-pyrazolo[4,3-<i>e</i>][1,2,4]triazine
Mojzych, Mariusz; Karczmarzyk, Zbigniew; Wysocki, Waldemar; Acta Crystallographica Section E 66 (2010) o3226–; doi:10.1107/S1600536810047264

data_2228522
_publ_section_title
;
 1,3-Dimethyl-5-methylsulfonyl-1<i>H</i>-pyrazolo[4,3-<i>e</i>][1,2,4]triazine
;
_journal_coeditor_code           PV2349
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3226
_journal_paper_doi               10.1107/S1600536810047264
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H9 N5 O2 S'
_chemical_formula_moiety         'C7 H9 N5 O2 S'
_chemical_formula_sum            'C7 H9 N5 O2 S'
_chemical_formula_weight         227.25
_chemical_melting_point          444
_chemical_name_systematic
;
1,3-Dimethyl-5-methylsulfonyl-1<i>H</i>-pyrazolo[4,3-<i>e</i>][1,2,4]triazine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.9010(10)
_cell_length_b                   8.1268(7)
_cell_length_c                   14.203(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      4.43
_cell_volume                     2011.9(5)
_computing_cell_refinement       '<i>KM4B8</i> (Ga\/ldecki <i>et al.</i>, 1996)'
_computing_data_collection       '<i>KM4B8</i> (Ga\/ldecki <i>et al.</i>, 1996)'
_computing_data_reduction        'DATAPROC (Ga\/ldecki <i>et al.</i>, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       '\w-2\q 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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.1960
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3688
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        1.39
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.719
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.2442
_refine_ls_R_factor_gt           0.0693
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.2267
_reflns_number_gt                1085
_reflns_number_total             2948
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2349.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228522
_cod_database_fobs_code          2228522