7'-Phenyl-5',6',7',7a'-tetrahydrodipiro[indan-2,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',2''-indan]-1,3,1''-trione
Wei, Ang Chee; Ali, Mohamed Ashraf; Choon, Tan Soo; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o3218–o3219; doi:10.1107/S1600536811046174

data_2232715
_publ_section_title
;
 7'-Phenyl-5',6',7',7a'-tetrahydrodipiro[indan-2,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',2''-indan]-1,3,1''-trione
;
_journal_coeditor_code           HB6489
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3218
_journal_page_last               o3219
_journal_paper_doi               10.1107/S1600536811046174
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H21 N O3 S'
_chemical_formula_moiety         'C28 H21 N O3 S'
_chemical_formula_sum            'C28 H21 N O3 S'
_chemical_formula_weight         451.52
_chemical_name_systematic
;
7'-Phenyl-5',6',7',7a'-tetrahydrodipiro[indan-2,5'-
pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',2''-indan]-1,3,1''-trione
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 127.817(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.3315(6)
_cell_length_b                   9.6523(3)
_cell_length_c                   29.9731(8)
_cell_measurement_reflns_used    8142
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      2.28
_cell_volume                     4418.1(3)
_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
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            47347
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.9254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         12947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+1.4465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                7530
_reflns_number_total             12947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6489.cif
_cod_data_source_block           I
_cod_original_cell_volume        4418.1(2)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2232715
_cod_database_fobs_code          2232715