Information card for entry 7218115

Structure parameters

• Formula: C27 H22 Cl N3 O3
• Calculated formula: C27 H22 Cl N3 O3
• SMILES: c1ccccc1CN1C(=O)[C@@H](c2cc(C)ccc12)[C@H]1[C@](c2ccc(cc2)Cl)(NC(=O)[C@@H]1C#N)O.c1ccccc1CN1C(=O)[C@H](c2cc(C)ccc12)[C@@H]1[C@@](c2ccc(cc2)Cl)(NC(=O)[C@H]1C#N)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: 9.893 ± 0.005 Å
• b: 10.872 ± 0.006 Å
• c: 13.772 ± 0.007 Å
• α: 84.911 ± 0.016°
• β: 70.201 ± 0.015°
• γ: 80.21 ± 0.016°
• Cell volume: 1372.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2177
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No