Information card for entry 7218110

Structure parameters

• Formula: C49 H32 Cl4 N4 O4
• Calculated formula: C49 H32 Cl4 N4 O4
• SMILES: c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)Cl)[C@@H](C(=O)c1ccc(cc1)Cl)[C@]1(C(=N)O[C@@]2([C@@H]1[C@H]1C(=O)N(Cc2ccccc2)c2c1cc(cc2)Cl)c1ccc(cc1)Cl)C#N.c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)Cl)[C@H](C(=O)c1ccc(cc1)Cl)[C@@]1(C(=N)O[C@]2([C@H]1[C@@H]1C(=O)N(Cc2ccccc2)c2c1cc(cc2)Cl)c1ccc(cc1)Cl)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: 12.598 ± 0.003 Å
• b: 14.608 ± 0.003 Å
• c: 14.773 ± 0.003 Å
• α: 107.152 ± 0.006°
• β: 102.115 ± 0.006°
• γ: 110.323 ± 0.006°
• Cell volume: 2283.3 ± 0.9 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: 0.1748
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No