(2<i>S</i>,4a<i>R</i>,3<i>S</i>,8a<i>R</i>,9<i>R</i>,10<i>R</i>)-1,4-Diallyl-2,3-diphenylperhydroquinoxaline
Chen, Fang; Ye, Heng-Yun; Acta Crystallographica Section E 64 (2008) o907–; doi:10.1107/S1600536808011276

data_2218065
_publ_section_title
(2<i>S</i>,4a<i>R</i>,3<i>S</i>,8a<i>R</i>,9<i>R</i>,10<i>R</i>)-1,4-Diallyl-2,3-diphenylperhydroquinoxaline
_journal_coeditor_code           BT2698
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o907
_journal_paper_doi               10.1107/S1600536808011276
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C26 H32 N2'
_chemical_formula_moiety         'C26 H32 N2'
_chemical_formula_sum            'C26 H32 N2'
_chemical_formula_weight         372.54
_chemical_name_systematic
;
(2<i>S</i>,4a<i>R</i>,3<i>S</i>,8a<i>R</i>,9<i>R</i>,10<i>R</i>)-
1,4-Diallyl-2,3-diphenylperhydroquinoxaline
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_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                   6.509(4)
_cell_length_b                   17.437(10)
_cell_length_c                   19.757(12)
_cell_measurement_reflns_used    15922
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.32
_cell_volume                     2242(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22256
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0674P)^2^+0.2312P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                2452
_reflns_number_total             2923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2698.cif
_cod_data_source_block           I
_cod_database_code               2218065
_cod_database_fobs_code          2218065