(3a<i>R</i>*,6<i>S</i>*,7<i>S</i>*,7a<i>R</i>*)-2-(4-Methoxybenzyl)-7-(4-nitrophenyl)-6-phenyl-3a,6,7,7a-tetrahydroisoindolin-1-one
Zhao, Jian; Wu, Jin-Long; Acta Crystallographica Section E 66 (2010) o1387–; doi:10.1107/S1600536810017010

data_2226228
_publ_section_title
;
 (3a<i>R</i>*,6<i>S</i>*,7<i>S</i>*,7a<i>R</i>*)-2-(4-Methoxybenzyl)-7-(4-nitrophenyl)-6-phenyl-3a,6,7,7a-tetrahydroisoindolin-1-one
;
_journal_coeditor_code           LX2150
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1387
_journal_paper_doi               10.1107/S1600536810017010
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C28 H26 N2 O4'
_chemical_formula_moiety         'C28 H26 N2 O4'
_chemical_formula_sum            'C28 H26 N2 O4'
_chemical_formula_weight         454.51
_chemical_name_systematic
;
(3a<i>R</i>*,6<i>S</i>*,7<i>S</i>*,7a<i>R</i>*)-2-(4-Methoxybenzyl)-7-
(4-nitrophenyl)-6-phenyl-3a,6,7,7a-tetrahydroisoindolin-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.6330(10)
_cell_angle_beta                 84.036(2)
_cell_angle_gamma                80.325(2)
_cell_formula_units_Z            2
_cell_length_a                   5.4369(4)
_cell_length_b                   12.2662(7)
_cell_length_c                   18.1490(10)
_cell_measurement_reflns_used    7298
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1170.27(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11469
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.222
_refine_ls_extinction_coef       0.030(2)
_refine_ls_extinction_expression Fc*=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max_lt       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^)+(0.0410P)^2^+0.4229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                3402
_reflns_number_total             5285
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2150.cif
_cod_data_source_block           I
_cod_original_cell_volume        1170.25(13)
_cod_database_code               2226228
_cod_database_fobs_code          2226228