Information card for entry 7110014

Structure parameters

• Formula: C25 H17 Cl N2 O2
• Calculated formula: C25 H17 Cl N2 O2
• SMILES: c1(c(cccc1C)C)N1C(=O)c2c(C1=O)c1c(cccc1)nc2c1c(cccc1)Cl
• 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: 15.341 ± 0.003 Å
• b: 8.1615 ± 0.0013 Å
• c: 17.193 ± 0.003 Å
• α: 90°
• β: 105.999 ± 0.002°
• γ: 90°
• Cell volume: 2069.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No