Diethyl 1-acetyl-4'-(4-chlorophenyl)-5'-(4-nitrophenyl)-2-oxospiro[indoline-3,3'-pyrrolidine]-2',2'-dicarboxylate
He, Long; Acta Crystallographica Section E 65 (2009) o2388–; doi:10.1107/S160053680903551X

data_2223591
_publ_section_title
;Diethyl
 1-acetyl-4'-(4-chlorophenyl)-5'-(4-nitrophenyl)-2-oxospiro[indoline-3,3'-pyrrolidine]-2',2'-dicarboxylate
;
_journal_coeditor_code           XU2602
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2388
_journal_paper_doi               10.1107/S160053680903551X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C31 H28 Cl N3 O8'
_chemical_formula_moiety         'C31 H28 Cl N3 O8'
_chemical_formula_sum            'C31 H28 Cl N3 O8'
_chemical_formula_weight         606.01
_chemical_name_systematic
;
Diethyl 1-acetyl-4'-(4-chlorophenyl)-5'-(4-nitrophenyl)-
2-oxospiro[indoline-3,3'-pyrrolidine]-2',2'-dicarboxylate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.780(2)
_cell_length_b                   14.859(3)
_cell_length_c                   20.466(5)
_cell_measurement_reflns_used    19085
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.5889
_cell_measurement_theta_min      2.1521
_cell_volume                     2974.1(11)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27366
_diffrn_reflns_theta_full        62.67
_diffrn_reflns_theta_max         62.67
_diffrn_reflns_theta_min         3.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.6263
_exptl_absorpt_correction_T_min  0.5646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.150
_refine_ls_abs_structure_details 'Flack (1983), with 2017 Friedel pairs'
_refine_ls_abs_structure_Flack   0.020(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          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^)+(0.01P)^2^+1.12P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                4456
_reflns_number_total             4732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2602.cif
_cod_data_source_block           I
_cod_database_code               2223591
_cod_database_fobs_code          2223591