Information card for entry 7110013

Structure parameters

• Formula: C26 H20 N2 O3
• Calculated formula: C26 H20 N2 O3
• SMILES: c12ccc(cc1c1C(=O)N(C(=O)c1c(c1ccccc1)n2)c1c(cccc1C)C)OC
• Title of publication: Unexpected isocyanide-based cascade cycloaddition reaction with methyleneindolinone
• Authors of publication: Jian Li; Shikuan Su; Mengyuan Huang; Boyi Song; Chunju Li; Xueshun Jia
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10694
• a: 8.514 ± 0.0009 Å
• b: 13.6267 ± 0.0014 Å
• c: 18.6805 ± 0.0019 Å
• α: 90°
• β: 100.829 ± 0.001°
• γ: 90°
• Cell volume: 2128.7 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No