(6'<i>R</i>*,7'<i>R</i>*)-7'-(1,3,-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1,2,5',6',7',7a',3'',4''-octahydro-1'<i>H</i>,2''<i>H</i>-dispiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',3''-[1]benzopyran]-2,4''-dione
Murugan, J.; Haribabu, J.; Reddy, B. S. R.; Rajarajan, G.; Murugavel, S.; Acta Crystallographica Section E 69 (2013) o493–o494; doi:10.1107/S1600536813005825

data_2237717
_publ_section_title
;
 (6'<i>R</i>*,7'<i>R</i>*)-7'-(1,3,-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1,2,5',6',7',7a',3'',4''-octahydro-1'<i>H</i>,2''<i>H</i>-dispiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',3''-[1]benzopyran]-2,4''-dione
;
_journal_coeditor_code           TK5201
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o493
_journal_page_last               o494
_journal_paper_doi               10.1107/S1600536813005825
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C40 H29 N3 O3 S'
_chemical_formula_moiety         'C40 H29 N3 O3 S'
_chemical_formula_sum            'C40 H29 N3 O3 S'
_chemical_formula_weight         631.72
_chemical_name_systematic
(6'<i>R</i>*,7'<i>R</i>*)-7'-(1,3,-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1,2,5',6',7',7a',3'',4''-octahydro-1'<i>H</i>,2''<i>H</i>-dispiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',3''-[1]benzopyran]-2,4''-dione
_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                116.900(3)
_cell_angle_beta                 92.325(2)
_cell_angle_gamma                98.518(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9924(6)
_cell_length_b                   13.2317(8)
_cell_length_c                   13.2867(8)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.8
_cell_volume                     1537.79(17)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_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_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36242
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.3833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                6569
_reflns_number_total             9612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5201.cif
_cod_data_source_block           I
_cod_original_cell_volume        1537.79(16)
_cod_database_code               2237717
_cod_database_fobs_code          2237717