6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)-1,2,4,5-tetrazin-3(2<i>H</i>)-one
Suponitsky, Kyrill Yu.; Chernyshev, Victor M.; Mazharova, Anna G.; Palysaeva, Nadezhda V.; Sheremetev, Aleksei B.; Acta Crystallographica Section E 69 (2013) o1630–o1631; doi:10.1107/S1600536813027360

data_2238758
_publ_section_title
;
 6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)-1,2,4,5-tetrazin-3(2<i>H</i>)-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1630
_journal_page_last               o1631
_journal_paper_doi               10.1107/S1600536813027360
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C7 H8 N6 O'
_chemical_formula_moiety         'C7 H8 N6 O'
_chemical_formula_sum            'C7 H8 N6 O'
_chemical_formula_weight         192.19
_chemical_melting_point_gt       474
_chemical_melting_point_lt       473
_chemical_name_systematic
;
6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)-1,2,4,5-tetrazin-3(2<i>H</i>)-one
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1431(11)
_cell_length_b                   12.6551(12)
_cell_length_c                   5.3907(5)
_cell_measurement_reflns_used    4489
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      2.32
_cell_volume                     828.40(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            14157
_diffrn_reflns_theta_full        30.24
_diffrn_reflns_theta_max         30.24
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1353
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0529P)^2^+0.2463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                1228
_reflns_number_total             1353
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kq2010.cif
_cod_data_source_block           I
_cod_database_code               2238758