Benzyl 2-benzyl-4-[(3a<i>S</i>,7a<i>R</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-isoindol-2-yl]-4-oxobutanoate
Shang, Zhenhua; Xu, Longpeng; Zheng, Ligang; Zhang, Yong; Acta Crystallographica Section E 68 (2012) o2853–; doi:10.1107/S1600536812037567

data_2236315
_publ_section_title
;
 Benzyl
 2-benzyl-4-[(3a<i>S</i>,7a<i>R</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-isoindol-2-yl]-4-oxobutanoate
;
_journal_coeditor_code           HG5245
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2853
_journal_paper_doi               10.1107/S1600536812037567
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H31 N O3'
_chemical_formula_moiety         'C26 H31 N O3'
_chemical_formula_sum            'C26 H31 N O3'
_chemical_formula_weight         405.52
_chemical_name_systematic
;
Benzyl 2-benzyl-4-[(3a<i>S</i>,7a<i>R</i>)-2,3,3a,4,5,6,7,7a-
octahydro-1<i>H</i>-isoindol-2-yl]-4-oxobutanoate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.59(3)
_cell_angle_beta                 93.94(3)
_cell_angle_gamma                101.23(3)
_cell_formula_units_Z            1
_cell_length_a                   5.8542(12)
_cell_length_b                   9.0365(18)
_cell_length_c                   11.352(2)
_cell_measurement_reflns_used    1681
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.9024
_cell_measurement_theta_min      1.9118
_cell_volume                     552.8(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      294(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5536
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             218
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.204
_refine_ls_abs_structure_details 'None, Friedel Pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                1424
_reflns_number_total             2588
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5245.cif
_cod_data_source_block           I
_cod_original_cell_volume        552.7(2)
_cod_database_code               2236315
_cod_database_fobs_code          2236315