2-Methyl-3-(4-methylphenyl)-5,6-diphenyl-2,3-dihydropyrazine
Thiruvalluvar, A.; Anuradha, N.; Chitra, S.; Devanathan, D.; Butcher, R. J.; Acta Crystallographica Section E 68 (2012) o3084–; doi:10.1107/S1600536812041438

data_2236325
_publ_section_title
;
 2-Methyl-3-(4-methylphenyl)-5,6-diphenyl-2,3-dihydropyrazine
;
_journal_coeditor_code           HG5255
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3084
_journal_paper_doi               10.1107/S1600536812041438
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H22 N2'
_chemical_formula_moiety         'C24 H22 N2'
_chemical_formula_structural     'C24 H22 N2'
_chemical_formula_sum            'C24 H22 N2'
_chemical_formula_weight         338.44
_chemical_melting_point          450
_chemical_name_common            2,3-dihydropyrazine
_chemical_name_systematic
;
2-Methyl-3-(4-methylphenyl)-5,6-diphenyl-2,3-dihydropyrazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.638(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1986(5)
_cell_length_b                   11.8211(6)
_cell_length_c                   19.6686(7)
_cell_measurement_reflns_used    3179
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.3348
_cell_measurement_theta_min      3.7361
_cell_volume                     1902.37(17)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12585
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.52
_diffrn_reflns_theta_min         4.37
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3892
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1119P)^2^+0.6381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                3044
_reflns_number_total             3892
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5255.cif
_cod_data_source_block           I
_cod_original_cell_volume        1902.38(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236325
_cod_database_fobs_code          2236325