Information card for entry 7220212

Structure parameters

• Formula: C13 H10 N4 O3
• Calculated formula: C13 H10 N4 O3
• SMILES: O=C1Nc2c(C1(CN(=O)=O)C(C#N)C#N)cc(cc2)C
• 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: 9.21681 ± 0.00017 Å
• b: 7.14117 ± 0.00012 Å
• c: 19.9378 ± 0.0003 Å
• α: 90°
• β: 92.7636 ± 0.0015°
• γ: 90°
• Cell volume: 1310.76 ± 0.04 ų
• Cell temperature: 288.91 ± 0.1 K
• Ambient diffraction temperature: 288.91 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No