5'-Benzylidene-1''-methyl-4''-phenyltrispiro[1,3-dioxolane-2,1'-cyclohexane-3',3''-pyrrolidine-2'',3'''-indole]-4',2'''-dione
Chandralekha, Kuppan; Gavaskar, Deivasigamani; Sureshbabu, Adukamparai Rajukrishnan; Lakshmi, Srinivasakannan; IUCrData 2 (2017) x170639–; doi:10.1107/S2414314617006393

data_1546643
_publ_section_title
;
 5'-Benzylidene-1''-methyl-4''-phenyltrispiro[1,3-dioxolane-2,1'-cyclohexane-3',3''-pyrrolidine-2'',3'''-indole]-4',2'''-dione
;
_journal_coeditor_code           RZ4014
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170639
_journal_paper_doi               10.1107/S2414314617006393
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C32 H30 N2 O4'
_chemical_formula_moiety         'C32 H30 N2 O4'
_chemical_formula_sum            'C32 H30 N2 O4'
_chemical_formula_weight         506.58
_chemical_name_systematic
5'-Benzylidene-1''-methyl-4''-phenyltrispiro[1,3-dioxolane-2,1'-cyclohexane-3',3''-pyrrolidine-2'',3'''-indole]-4',2'''-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.0190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9601(2)
_cell_length_b                   11.1172(2)
_cell_length_c                   16.7313(3)
_cell_measurement_reflns_used    6394
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.358
_cell_measurement_theta_min      1.809
_cell_volume                     2582.34(8)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24317
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.358
_diffrn_reflns_theta_min         1.809
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.8587
_exptl_absorpt_correction_T_min  0.7441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.194
_refine_ls_extinction_coef       0.0017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0534P)^2^+0.3939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                3887
_reflns_number_total             6395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz4014sup1.cif
_cod_data_source_block           I
_cod_database_code               1546643
_cod_database_fobs_code          1546643
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              1427
_shelx_res_checksum              37586