Ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylnicotinate
Lu, Dong-Liang; Zhang, Min; Song, Li-Ping; Huang, Pei-Gang; Xu, Li-Ying; Acta Crystallographica Section E 63 (2007) o3757–o3757; doi:10.1107/S1600536807036926

data_2214958
_publ_section_title
;
 Ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylnicotinate
;
_journal_coeditor_code           BG2074
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3757
_journal_page_last               o3757
_journal_paper_doi               10.1107/S1600536807036926
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H22 N4 O2'
_chemical_formula_moiety         'C25 H22 N4 O2'
_chemical_formula_sum            'C25 H22 N4 O2'
_chemical_formula_weight         410.47
_chemical_name_systematic
;
Ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylnicotinate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.626(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9520(13)
_cell_length_b                   27.347(4)
_cell_length_c                   9.2555(13)
_cell_measurement_reflns_used    3681
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.50
_cell_volume                     2159.5(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11100
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.344
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0643
_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^)+(0.1109P)^2^+1.2017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                2899
_reflns_number_total             3819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2074.cif
_cod_data_source_block           I
_cod_original_cell_volume        2159.4(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214958
_cod_database_fobs_code          2214958