<i>tert</i>-Butyl 3-benzyl-3-[(<i>E</i>)-2-benzylidene-3-oxocyclopentyl]-2-oxoindoline-1-carboxylate
Qiao, Zhen; Liu, Li; Wang, Dong; Acta Crystallographica Section E 67 (2011) o858–; doi:10.1107/S160053681100691X

data_2229819
_publ_section_title
;
 <i>tert</i>-Butyl
 3-benzyl-3-[(<i>E</i>)-2-benzylidene-3-oxocyclopentyl]-2-oxoindoline-1-carboxylate
;
_journal_coeditor_code           RZ2560
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o858
_journal_paper_doi               10.1107/S160053681100691X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C32 H31 N O4'
_chemical_formula_moiety         'C32 H31 N O4'
_chemical_formula_sum            'C32 H31 N O4'
_chemical_formula_weight         493.58
_chemical_name_systematic
;
<i>tert</i>-Butyl 3-benzyl-3-[(<i>E</i>)-2-benzylidene-3-oxocyclopentyl]-2-
oxoindoline-1-carboxylate
;
_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                   7.8695(16)
_cell_length_b                   11.893(2)
_cell_length_c                   28.346(6)
_cell_measurement_reflns_used    7550
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0201
_cell_measurement_theta_min      1.4368
_cell_volume                     2653.0(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9151
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0628P)^2^+0.4619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                2651
_reflns_number_total             2967
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2560.cif
_cod_data_source_block           I
_cod_original_cell_volume        2652.9(9)
_cod_database_code               2229819
_cod_database_fobs_code          2229819