Information card for entry 7220213

Structure parameters

• Formula: C17 H15 N3 O3
• Calculated formula: C17 H15 N3 O3
• SMILES: O=C1C2(C(=C(OC(=C2C#N)N)C)C(=O)C)c2ccccc2N1C
• Title of publication: Biocatalytic one-pot three-component synthesis of 3,3’-disubstituted oxindoles and spirooxindole pyrans using α-amylase from hog pancreas
• Authors of publication: He, Tao; Zeng, Qingqing; yang, Dacheng; He, Yanhong; Guan, Zhi
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.82662 ± 0.00014 Å
• b: 27.6395 ± 0.0004 Å
• c: 13.1668 ± 0.0002 Å
• α: 90°
• β: 105.916 ± 0.0017°
• γ: 90°
• Cell volume: 3089.08 ± 0.09 ų
• Cell temperature: 288.02 ± 0.1 K
• Ambient diffraction temperature: 288.02 ± 0.1 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: 0.0663
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No