Information card for entry 2217415

Structure parameters

• Chemical name: 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
• Formula: C22 H16 N6 O4
• Calculated formula: C22 H16 N6 O4
• SMILES: [C@@]12([C@]3(C(C(=C1C#N)N)(C#N)C#N)C(=O)Nc1ccccc31)C(=O)Nc1ccccc21.O.O.[C@]12([C@@]3(C(C(=C1C#N)N)(C#N)C#N)C(=O)Nc1ccccc31)C(=O)Nc1ccccc21.O.O
• Title of publication: 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
• Authors of publication: D. Gayathri; D. Velmurugan; G. Shanthi; P. T. Perumal; K. Ravikumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o501 - o502
• a: 17.185 ± 0.0016 Å
• b: 8.9849 ± 0.0009 Å
• c: 13.3275 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2057.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes