Information card for entry 7218114

Structure parameters

• Formula: C26 H21 N3 O3
• Calculated formula: C26 H21 N3 O3
• SMILES: c1ccccc1CN1C(=O)[C@@H](c2ccccc12)[C@@H]1[C@@H](C#N)C(=O)N[C@]1(c1ccccc1)O.c1ccccc1CN1C(=O)[C@H](c2ccccc12)[C@H]1[C@H](C#N)C(=O)N[C@@]1(c1ccccc1)O
• 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: 9.7982 ± 0.0014 Å
• b: 10.562 ± 0.0014 Å
• c: 11.3755 ± 0.0015 Å
• α: 84.953 ± 0.004°
• β: 81.586 ± 0.004°
• γ: 79.358 ± 0.004°
• Cell volume: 1142.3 ± 0.3 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: 0.0751
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No