7'-[4-(Trifluoromethyl)phenyl]-5',6',7',7a'-tetrahydrodispiro[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; Ismail, Rusli; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o3293–o3294; doi:10.1107/S1600536811047118

data_2232801
_publ_section_title
;
 7'-[4-(Trifluoromethyl)phenyl]-5',6',7',7a'-tetrahydrodispiro[indan-2,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',2''-indan]-1,3,1''-trione
;
_journal_coeditor_code           IS5003
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3293
_journal_page_last               o3294
_journal_paper_doi               10.1107/S1600536811047118
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C29 H20 F3 N O3 S'
_chemical_formula_moiety         'C29 H20 F3 N O3 S'
_chemical_formula_sum            'C29 H20 F3 N O3 S'
_chemical_formula_weight         519.52
_chemical_name_systematic
;
7'-[4-(Trifluoromethyl)phenyl]-5',6',7',7a'-tetrahydrodispiro[indan-2,5'-
pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',2''-indan]-1,3,1''-trione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.1810(10)
_cell_angle_beta                 87.589(2)
_cell_angle_gamma                74.960(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5894(9)
_cell_length_b                   12.3144(13)
_cell_length_c                   12.6109(15)
_cell_measurement_reflns_used    5253
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.87
_cell_volume                     1193.7(2)
_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      296
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25475
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0628
_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^)+(0.1159P)^2^+0.3319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2156
_reflns_number_gt                4508
_reflns_number_total             6922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5003.cif
_cod_data_source_block           I
_cod_database_code               2232801
_cod_database_fobs_code          2232801