4'-Amino-2,2''-dioxo-2,2'',3,3''-tetrahydro-1<i>H</i>-indole-3-spiro-1'-cyclopent-3'-ene-2'-spiro-3''-1<i>H</i>-indole-3',5',5'-tricarbonitrile dihydrate
D. Gayathri; D. Velmurugan; G. Shanthi; P. T. Perumal; K. Ravikumar; Acta Crystallographica Section E 64 (2008) o501–o502; doi:10.1107/S1600536808002146

data_2217415
_publ_section_title
;4'-Amino-2,2''-dioxo-2,2'',3,3''-tetrahydro-1<i>H</i>-indole-3-spiro-1'-cyclopent-3'-ene-2'-spiro-3''-1<i>H</i>-indole-3',5',5'-tricarbonitrile
 dihydrate
;
_journal_coeditor_code           BI2273
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o501
_journal_page_last               o502
_journal_paper_doi               10.1107/S1600536808002146
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C22 H12 N6 O2, 2H2 O'
_chemical_formula_moiety         'C22 H12 N6 O2, 2(H2 O)'
_chemical_formula_sum            'C22 H16 N6 O4'
_chemical_formula_weight         428.41
_chemical_name_systematic
;
4'-Amino-2,2''-dioxo-2,2'',3,3''-tetrahydro-1H-indole-3-spiro-1'-cyclopent-
3'-ene-2'-spiro-3''-1H-indole-3',5',5'-tricarbonitrile dihydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1850(16)
_cell_length_b                   8.9849(9)
_cell_length_c                   13.3275(13)
_cell_measurement_reflns_used    2386
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.37
_cell_volume                     2057.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16968
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.143
_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     313
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0751P)^2^+0.1068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2367
_reflns_number_total             2551
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2273.cif
_cod_data_source_block           I
_cod_database_code               2217415
_cod_database_fobs_code          2217415