Information card for entry 7218109

Structure parameters

• Formula: C51 H38 F2 N4 O4
• Calculated formula: C51 H38 F2 N4 O4
• SMILES: c1ccccc1CN1C(=O)[C@H](c2cc(ccc12)F)[C@@H]1[C@@]2(c3ccc(C)cc3)[C@]3([C@@H]([C@@]1(C(=N)O2)C#N)C(=O)c1ccc(C)cc1)C(=O)N(c1c3cc(cc1)F)Cc1ccccc1.c1ccccc1CN1C(=O)[C@@H](c2cc(ccc12)F)[C@H]1[C@]2(c3ccc(C)cc3)[C@@]3([C@H]([C@]1(C(=N)O2)C#N)C(=O)c1ccc(C)cc1)C(=O)N(c1c3cc(cc1)F)Cc1ccccc1
• 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: 12.387 ± 0.0016 Å
• b: 14.2715 ± 0.0019 Å
• c: 14.5968 ± 0.0019 Å
• α: 72.05 ± 0.004°
• β: 69.143 ± 0.004°
• γ: 71.181 ± 0.004°
• Cell volume: 2227.3 ± 0.5 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: 0.1449
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No