6'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-7'-(1<i>H</i>-indol-3-ylcarbonyl)-2-oxo-1-(prop-2-en-1-yl)-5',6',7',7a'-tetrahydro-1'<i>H</i>-spiro[indoline-3,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole]-7'-carbonitrile
Kannan, Piskala Subburaman; Kathirvelan, Devaraj; Reddy, Boreddy Siva Rami; Govindan, Elumalai; SubbiahPandi, Arunachalathevar; Acta Crystallographica Section E 69 (2013) o857–o858; doi:10.1107/S1600536813011513

data_2237798
_publ_section_title
;
 6'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-7'-(1<i>H</i>-indol-3-ylcarbonyl)-2-oxo-1-(prop-2-en-1-yl)-5',6',7',7a'-tetrahydro-1'<i>H</i>-spiro[indoline-3,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole]-7'-carbonitrile
;
_journal_coeditor_code           CV5404
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o857
_journal_page_last               o858
_journal_paper_doi               10.1107/S1600536813011513
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C41 H32 N6 O2 S'
_chemical_formula_moiety         'C41 H32 N6 O2 S'
_chemical_formula_sum            'C41 H32 N6 O2 S'
_chemical_formula_weight         672.80
_chemical_name_systematic
6'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-7'-(1<i>H</i>-indol-3-ylcarbonyl)-2-oxo-1-(prop-2-en-1-yl)-5',6',7',7a'-tetrahydro-1'<i>H</i>-spiro[indoline-3,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole]-7'-carbonitrile
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.485(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7396(10)
_cell_length_b                   16.3471(14)
_cell_length_c                   20.112(2)
_cell_measurement_reflns_used    5983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.63
_cell_volume                     3402.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25634
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5983
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0428P)^2^+2.1778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                3281
_reflns_number_total             5983
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5404.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237798
_cod_database_fobs_code          2237798