Crystal structure of 5''-(4-chlorobenzylidene)-4'-(4-chlorophenyl)-1'-methyltrispiro[acenapthylene-1,2'-pyrrolidine-3',1''-cyclohexane-3'',2'''-[1,3]dioxane]-2(1<i>H</i>),6''-dione
Chandralekha, Kuppan; Gavaskar, Deivasigamani; Sureshbabu, Adukamparai Rajukrishnan; Lakshmi, Srinivasakannan; Acta Crystallographica Section E 71 (2015) o814–o815; doi:10.1107/S2056989015018034

data_2241176
_publ_section_title
;
 Crystal structure of
 5''-(4-chlorobenzylidene)-4'-(4-chlorophenyl)-1'-methyltrispiro[acenapthylene-1,2'-pyrrolidine-3',1''-cyclohexane-3'',2'''-[1,3]dioxane]-2(1<i>H</i>),6''-dione
;
_journal_coeditor_code           RZ5168
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o814
_journal_page_last               o815
_journal_paper_doi               10.1107/S2056989015018034
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C36 H29 Cl2 N O4'
_chemical_formula_moiety         'C36 H29 Cl2 N O4'
_chemical_formula_sum            'C36 H29 Cl2 N O4'
_chemical_formula_weight         610.50
_chemical_name_systematic
5''-(4-Chlorobenzylidene)-4'-(4-chlorophenyl)-1'-methyltrispiro[acenapthylene-1,2'-pyrrolidine-3',1''-cyclohexane-3'',2'''-[1,3]dioxane]-2(1<i>H</i>),6''-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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.679(2)
_cell_angle_beta                 83.263(2)
_cell_angle_gamma                87.408(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9791(4)
_cell_length_b                   10.3080(5)
_cell_length_c                   15.7653(6)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.995
_cell_measurement_theta_min      1.301
_cell_volume                     1447.39(11)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)  and PLATON (Spek,2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'bruker axs kappa apex2 CCD Diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39174
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.978
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0381P)^2^+1.0322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                3981
_reflns_number_total             5104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5168sup1.cif
_cod_data_source_block           I
_cod_database_code               2241176
_cod_database_fobs_code          2241176
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.936
_shelx_hkl_checksum              28306
_shelx_res_checksum              130