3,5-Diphenyl-1,2,4-triazin-6(1<i>H</i>)-one: synthesis, and X-ray and DFT-calculated structures
Ejsmont, Krzysztof; Kudelko, Agnieszka; Zieliński, Wojciech; Acta Crystallographica Section C 68 (2012) o149–o151; doi:10.1107/S0108270112008384

data_2018458
_publ_section_title
;
 3,5-Diphenyl-1,2,4-triazin-6(1<i>H</i>)-one: synthesis, and X-ray and
 DFT-calculated structures
;
_journal_coeditor_code           KY3010
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o149
_journal_page_last               o151
_journal_paper_doi               10.1107/S0108270112008384
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H11 N3 O'
_chemical_formula_moiety         'C15 H11 N3 O'
_chemical_formula_sum            'C15 H11 N3 O'
_chemical_formula_weight         249.27
_chemical_melting_point          495
_chemical_name_systematic
;
3,5-Diphenyl-1,2,4-triazin-6(1<i>H</i>)-one
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.975(5)
_cell_length_b                   5.5835(10)
_cell_length_c                   21.550(5)
_cell_measurement_reflns_used    2174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.46
_cell_volume                     2483.4(11)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Xcalibur'
_diffrn_measurement_method       \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  0.0836
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1878
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0050P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                703
_reflns_number_total             2174
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3010.cif
_cod_data_source_block           I
_cod_original_cell_volume        2483.5(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018458
_cod_database_fobs_code          2018458