7'-(2,5-Dimethoxyphenyl)-1',3',5',6',7',7a'-hexahydrodispiro[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; Razak, Ibrahim Abdul; Arshad, Suhana; Acta Crystallographica Section E 68 (2012) o560–o561; doi:10.1107/S1600536812003169

data_2233980
_publ_section_title
;
 7'-(2,5-Dimethoxyphenyl)-1',3',5',6',7',7a'-hexahydrodispiro[indan-2,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',2''-indan]-1,3,1''-trione
;
_journal_coeditor_code           RZ2700
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o560
_journal_page_last               o561
_journal_paper_doi               10.1107/S1600536812003169
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C30 H25 N O5 S'
_chemical_formula_moiety         'C30 H25 N O5 S'
_chemical_formula_sum            'C30 H25 N O5 S'
_chemical_formula_weight         511.57
_chemical_name_common
;
7'-(2,5-Dimethoxyphenyl)-1',3',5',6',7',7a'-hexahydrodispiro[indan-2,5'-
pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',2''-indan]-1,3,1''-trione
;
_chemical_name_systematic
;
3'-(2,5-dimethoxyphenyl)-1,1'',3,3',3'',3'a,4',6'-octahydrodispiro[indene-
2,1'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-2',2''-indene]-1,1'',3-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           SHELXL97
_cell_angle_alpha                68.0160(10)
_cell_angle_beta                 84.5880(10)
_cell_angle_gamma                79.7350(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0425(4)
_cell_length_b                   11.1127(5)
_cell_length_c                   13.3005(6)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.74
_cell_measurement_theta_min      2.29
_cell_volume                     1218.95(9)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27399
_diffrn_reflns_theta_full        30.82
_diffrn_reflns_theta_max         30.82
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         7546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0547P)^2^+0.3649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                6172
_reflns_number_total             7546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2700.cif
_cod_data_source_block           I
_cod_database_code               2233980
_cod_database_fobs_code          2233980