Crystal structure of 7'-(4-chlorophenyl)-2''-(4-methoxyphenyl)-7',7a',7'',8''-tetrahydro-1'<i>H</i>,3'<i>H</i>,5''<i>H</i>-dispiro[indoline-3,5'-pyrrolo[1,2-<i>c</i>]thiazole-6',6''-quinoline]-2,5''-dione and an unknown solvent
Vishnupriya, R.; Venkateshan, M.; Suresh, J.; Sumesh, R. V.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha; Acta Crystallographica Section E 75 (2019) 189–193; doi:10.1107/S2056989019000112

data_2242808
_publ_section_title
;
 Crystal structure of
 7'-(4-chlorophenyl)-2''-(4-methoxyphenyl)-7',7a',7'',8''-tetrahydro-1'<i>H</i>,3'<i>H</i>,5''<i>H</i>-dispiro[indoline-3,5'-pyrrolo[1,2-<i>c</i>]thiazole-6',6''-quinoline]-2,5''-dione
 and an unknown solvent
;
_journal_coeditor_code           SU5469
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              189
_journal_page_last               193
_journal_paper_doi               10.1107/S2056989019000112
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C34 H28 Cl N3 O3 S'
_chemical_formula_sum            'C34 H28 Cl N3 O3 S'
_chemical_formula_weight         594.10
_chemical_name_systematic
7'-(4-Chlorophenyl)-2''-(4-methoxyphenyl)-7',7a',7'',8''-tetrahydro-1'<i>H</i>,3'<i>H</i>,5''<i>H</i>-dispiro[indoline-3,5'-pyrrolo[1,2-<i>c</i>]thiazole-6',6''-quinoline]-2,5''-dione
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                68.396(3)
_cell_angle_beta                 78.555(3)
_cell_angle_gamma                87.302(3)
_cell_formula_units_Z            4
_cell_length_a                   11.8222(7)
_cell_length_b                   14.7535(9)
_cell_length_c                   19.5055(12)
_cell_measurement_reflns_used    12885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.2
_cell_volume                     3099.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
<i>SHELXL2014/6</i> (Sheldrick, 2015), PLATON (Spek, 2009) and
publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.598
_diffrn_reflns_theta_min         2.174
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         12885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+2.7018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                7510
_reflns_number_total             12885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5469sup1.cif
_cod_data_source_block           I
_cod_database_code               2242808
_cod_database_fobs_code          2242808
_shelx_hkl_checksum              20631
_shelx_res_checksum              59352
_shelx_fab_checksum              56755
_shelxl_version_number           2014/6