3'-(4-Chlorobenzoyl)-1'-methyl-4'-[5-(2-thienyl)-2-thienyl]spiro[acenaphthylene-1,2'-pyrrolidin]-2(1<i>H</i>)-one
Thenmozhi, S.; Govindan, E.; Gavaskar, D.; Raghunathan, R.; SubbiahPandi, A.; Acta Crystallographica Section E 67 (2011) o268–; doi:10.1107/S1600536810053870

data_2228960
_publ_section_title
;
 3'-(4-Chlorobenzoyl)-1'-methyl-4'-[5-(2-thienyl)-2-thienyl]spiro[acenaphthylene-1,2'-pyrrolidin]-2(1<i>H</i>)-one
;
_journal_coeditor_code           BT5403
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o268
_journal_paper_doi               10.1107/S1600536810053870
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C31 H22 Cl N O2 S2'
_chemical_formula_moiety         'C31 H22 Cl N O2 S2'
_chemical_formula_sum            'C31 H22 Cl N O2 S2'
_chemical_formula_weight         540.07
_chemical_name_systematic
;
3'-(4-Chlorobenzoyl)-1'-methyl-4'-[5-(2-thienyl)-2-
thienyl]spiro[acenaphthylene-1,2'-pyrrolidin]-2(1<i>H</i>)-one
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6858(13)
_cell_length_b                   13.6733(13)
_cell_length_c                   15.2782(17)
_cell_measurement_reflns_used    4384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.0
_cell_volume                     2650.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13196
_diffrn_reflns_theta_full        24.49
_diffrn_reflns_theta_max         24.49
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.284
_refine_ls_abs_structure_details 'Flack (1983), 1898 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0474P)^2^+0.7498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                3364
_reflns_number_total             4384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5403.cif
_cod_data_source_block           I
_cod_database_code               2228960
_cod_database_fobs_code          2228960