Information card for entry 2217193

Structure parameters

• Common name: Spiro indolone
• Chemical name: 6'-Amino-3'-methyl-2-oxo-1'-phenyl-1',3a',4',7a'-tetrahydro- spiro[1<i>H</i>-indole-3(2H),4'-pyrano[2,3-d]pyrazole]-5'-carbonitrile
• Formula: C21 H15 N5 O2
• Calculated formula: C21 H15 N5 O2
• SMILES: N1C(=O)C2(c3c1cccc3)C(=C(N)Oc1n(nc(c21)C)c1ccccc1)C#N
• Title of publication: 6'-Amino-3'-methyl-2-oxo-1'-phenyl-1',3a',4',7a'-tetrahydrospiro[1<i>H</i>-indole-3(2<i>H</i>),4'-pyrano[2,3-<i>d</i>]pyrazole]-5'-carbonitrile
• Authors of publication: S. Etti; G. Shanthi; G. Shanmugam; P. T. Perumal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o341 - o341
• a: 10.037 ± 0.0003 Å
• b: 21.9705 ± 0.0006 Å
• c: 8.2325 ± 0.0002 Å
• α: 90°
• β: 98.761 ± 0.001°
• γ: 90°
• Cell volume: 1794.23 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes