Information card for entry 2228680

Structure parameters

• Chemical name: Methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[indoline-3,4'-pyran]-3'-carboxylate
• Formula: C16 H13 N3 O4
• Calculated formula: C16 H13 N3 O4
• SMILES: N1C(=O)C2(c3c1cccc3)C(=C(OC(=C2C#N)N)C)C(=O)OC
• Title of publication: Methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro[indoline-3,4'-pyran]-3'-carboxylate
• Authors of publication: Zhu, Song-Lei; Liu, Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o238
• a: 15.026 ± 0.0015 Å
• b: 10.0614 ± 0.0011 Å
• c: 10.4862 ± 0.0012 Å
• α: 90°
• β: 105.956 ± 0.001°
• γ: 90°
• Cell volume: 1524.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes