1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-methyl-2',3',5',6',7',7a'-octahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione
Jagadeesan, G.; Sethusankar, K.; Kathirvelan, D.; Haribabu, J.; Reddy, B. S. R.; Acta Crystallographica Section E 69 (2013) o317–; doi:10.1107/S1600536813002043

data_2237547
_publ_section_title
;
 1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-methyl-2',3',5',6',7',7a'-octahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione
;
_journal_coeditor_code           RK2391
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o317
_journal_paper_doi               10.1107/S1600536813002043
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C38 H32 N4 O3'
_chemical_formula_moiety         'C38 H32 N4 O3'
_chemical_formula_sum            'C38 H32 N4 O3'
_chemical_formula_weight         592.68
_chemical_name_systematic
1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-methyl-2',3',5',6',7',7a'-octahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-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           SHELXL97
_cell_angle_alpha                70.2900(10)
_cell_angle_beta                 88.946(2)
_cell_angle_gamma                73.5780(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8240(3)
_cell_length_b                   10.8382(3)
_cell_length_c                   13.9127(4)
_cell_measurement_reflns_used    9340
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.09
_cell_volume                     1468.47(7)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa 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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35301
_diffrn_reflns_theta_full        31.18
_diffrn_reflns_theta_max         31.18
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.9746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0793P)^2^+0.1729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                5865
_reflns_number_total             9340
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2391.cif
_cod_data_source_block           I
_cod_database_code               2237547
_cod_database_fobs_code          2237547