1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-(prop-2-en-1-yl)-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione 0.75-hydrate
Jagadeesan, G.; Kathirvelan, D.; Haribabu, J.; Reddy, B. S. R.; Sethusankar, K.; Acta Crystallographica Section E 69 (2013) o1194–o1195; doi:10.1107/S160053681301773X

data_2238387
_publ_section_title
;
 1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-(prop-2-en-1-yl)-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione
 0.75-hydrate
;
_journal_coeditor_code           LD2105
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1194
_journal_page_last               o1195
_journal_paper_doi               10.1107/S160053681301773X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C40 H34 N4 O3, 0.75H2 O'
_chemical_formula_moiety         'C40 H34 N4 O3, 0.75(H2 O)'
_chemical_formula_sum            'C40 H35.5 N4 O3.75'
_chemical_formula_weight         632.22
_chemical_name_systematic
'1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-(prop-2-en-1-yl)-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione 0.75-hydrate'
_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                 96.206(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.451(2)
_cell_length_b                   13.496(2)
_cell_length_c                   20.815(3)
_cell_measurement_reflns_used    6870
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      1.95
_cell_volume                     3198.0(9)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32619
_diffrn_reflns_theta_full        26.87
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; 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             1334
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6870
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0677P)^2^+1.1541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                4468
_reflns_number_total             6870
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2105.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C40 H35.50 N4 O3.75'
_cod_database_code               2238387
_cod_database_fobs_code          2238387