Information card for entry 7223854

Structure parameters

• Formula: C26 H21 N3 O5
• Calculated formula: C26 H21 N3 O5
• SMILES: C12(c3cccc4c3c(ccc4)C1=C(C#N)C#N)O/C(C(=C2C(=O)OC)C(=O)OC)=N\C(C)(C)C
• Title of publication: Base-mediated isocyanide-based three-component reactions: divergent synthesis of spiro-substituted furans and pyrroles
• Authors of publication: Bao, Ming; Jiang, Bo; Wang, Haiying; Li, liang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.7374 ± 0.0015 Å
• b: 10.6246 ± 0.0009 Å
• c: 19.2318 ± 0.0018 Å
• α: 90°
• β: 125.932 ± 0.006°
• γ: 90°
• Cell volume: 2438.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1571
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No