2-(2-Chlorophenyl)-3-methyl-5,6-diphenyl-2,3-dihydropyrazine
Anuradha, N.; Chitra, S.; Thiruvalluvar, A.; Pandiarajan, K.; Butcher, R. J.; Jasinski, J. P.; Golen, J. A.; Acta Crystallographica Section E 67 (2011) o2598–; doi:10.1107/S1600536811036336

data_2232097
_publ_section_title
;
 2-(2-Chlorophenyl)-3-methyl-5,6-diphenyl-2,3-dihydropyrazine
;
_journal_coeditor_code           WN2451
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2598
_journal_paper_doi               10.1107/S1600536811036336
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H19 Cl N2'
_chemical_formula_moiety         'C23 H19 Cl N2'
_chemical_formula_structural     'C23 H19 Cl N2'
_chemical_formula_sum            'C23 H19 Cl N2'
_chemical_formula_weight         358.85
_chemical_melting_point          417
_chemical_name_common            2,3-dihydropyrazine
_chemical_name_systematic
;
2-(2-Chlorophenyl)-3-methyl-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                 118.479(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5675(8)
_cell_length_b                   19.7014(9)
_cell_length_c                   10.4207(7)
_cell_measurement_reflns_used    5083
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      73.52
_cell_measurement_theta_min      4.48
_cell_volume                     1907.0(3)
_computing_cell_refinement       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2010)'
_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      298(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos 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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22812
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.69
_diffrn_reflns_theta_min         4.49
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3831
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0681P)^2^+0.4958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                3092
_reflns_number_total             3831
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2451.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232097
_cod_database_fobs_code          2232097