Information card for entry 7218113

Structure parameters

• Formula: C22 H19 N3 O3
• Calculated formula: C22 H19 N3 O3
• SMILES: c1ccccc1CN1C(=O)[C@@H](c2ccccc12)[C@@H](C(=O)OCC)C(C#N)C#N.c1ccccc1CN1C(=O)[C@H](c2ccccc12)[C@H](C(=O)OCC)C(C#N)C#N
• Title of publication: Unprecedented formation of 2-oxaspiro[bicyclo[2.2.1]heptane-6,3'-indoline] derivatives from reaction of 3-phenacyalideneoxindole with malononitrile or ethyl cyanoacetate
• Authors of publication: Xie, Ya-Jing; Sun, Jing; Yan, Chao Guo
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 9.52 ± 0.0011 Å
• b: 11.317 ± 0.0012 Å
• c: 20.585 ± 0.002 Å
• α: 95.648 ± 0.003°
• β: 102.202 ± 0.003°
• γ: 112.343 ± 0.003°
• Cell volume: 1965.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1682
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1887
• Weighted residual factors for all reflections included in the refinement: 0.2298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No