7'-Phenyl-1',3',5',6',7',7a'-hexahydrodipiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>]thiazole-6',2''-indane]-2,1''(1<i>H</i>)-dione
Wei, Ang Chee; Ali, Mohamed Ashraf; Choon, Tan Soo; Arshad, Suhana; Razak, Ibrahim Abdul; Acta Crystallographica Section E 68 (2012) o1265–o1266; doi:10.1107/S1600536812013293

data_2234240
_publ_section_title
;
 7'-Phenyl-1',3',5',6',7',7a'-hexahydrodipiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>]thiazole-6',2''-indane]-2,1''(1<i>H</i>)-dione
;
_journal_coeditor_code           HB6700
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1265
_journal_page_last               o1266
_journal_paper_doi               10.1107/S1600536812013293
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C31 H23 N O2 S'
_chemical_formula_moiety         'C31 H23 N O2 S'
_chemical_formula_sum            'C31 H23 N O2 S'
_chemical_formula_weight         473.56
_chemical_name_systematic
;
7'-Phenyl-1',3',5',6',7',7a'-hexahydrodipiro[acenaphthene-1,5'-
pyrrolo[1,2-<i>c</i>]thiazole-6',2''-indane]-2,1''(1<i>H</i>)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 92.2590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.40540(10)
_cell_length_b                   11.37160(10)
_cell_length_c                   23.5194(2)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      35.15
_cell_measurement_theta_min      2.49
_cell_volume                     2246.30(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39597
_diffrn_reflns_theta_full        35.30
_diffrn_reflns_theta_max         35.30
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_correction_T_min  0.9485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         10047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0523P)^2^+0.9508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                7694
_reflns_number_total             10047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6700.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234240
_cod_database_fobs_code          2234240