Crystal structures of ethyl (2<i>S</i>*,2'<i>R</i>*)-1'-methyl-2'',3-dioxo-2,3-dihydrodispiro[1-benzothiophene-2,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate and ethyl (2<i>S</i>*,2'<i>R</i>*)-5''-chloro-1'-methyl-2'',3-dioxo-2,3-dihydrodispiro[1-benzothiophene-2,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate
Savithri, M. P.; Suresh, M.; Raghunathan, R.; Vimala, G.; Raja, R.; SubbiahPandi, A.; Acta Crystallographica Section E 70 (2014) 94–97; doi:10.1107/S1600536814015426

data_2239779
_publ_section_title
;
 Crystal structures of ethyl
 (2<i>S</i>*,2'<i>R</i>*)-1'-methyl-2'',3-dioxo-2,3-dihydrodispiro[1-benzothiophene-2,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate
 and ethyl
 (2<i>S</i>*,2'<i>R</i>*)-5''-chloro-1'-methyl-2'',3-dioxo-2,3-dihydrodispiro[1-benzothiophene-2,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate
;
_journal_coeditor_code           SU2728
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              94
_journal_page_last               97
_journal_paper_doi               10.1107/S1600536814015426
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H19 Cl N2 O4 S'
_chemical_formula_moiety         'C22 H19 Cl N2 O4 S'
_chemical_formula_sum            'C22 H19 Cl N2 O4 S'
_chemical_formula_weight         442.90
_chemical_name_systematic
'Ethyl (2<i>S</i>*,2'<i>R</i>*)-5''-chloro-1'-methyl-2'',3-dioxo-2,3-dihydrodispiro[1-benzothiophene-2,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                85.973(2)
_cell_angle_beta                 65.612(2)
_cell_angle_gamma                62.089(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4678(5)
_cell_length_b                   10.9074(5)
_cell_length_c                   11.5652(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.96
_cell_volume                     1050.25(9)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
'Mercury (Macrae <i>et al.</i>, 2008) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL2013 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker AXS kappa APEX2 CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.138
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_correction_T_min  0.9307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.3849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                3178
_reflns_number_total             3788
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2728sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1050.26(9)
_cod_database_code               2239779
_cod_database_fobs_code          2239779
_shelx_hkl_checksum              1595
_shelx_res_checksum              7002
_shelxl_version_number           2.013