Information card for entry 7246495

Structure parameters

• Formula: C14 H11 N O
• Calculated formula: C14 H11 N O
• SMILES: O=C1N(Cc2c1cccc2)c1ccccc1
• Title of publication: Synthesis of renewable isoindolines from bio-based furfurals
• Authors of publication: Xu, Feng; Li, Zao; Zhang, Li-Long; Liu, Shengqi; Li, Hu; Liao, Yuhe; Yang, Song
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 3297 - 3305
• a: 5.9303 ± 0.0007 Å
• b: 7.6388 ± 0.0009 Å
• c: 23.149 ± 0.003 Å
• α: 90°
• β: 94.506 ± 0.003°
• γ: 90°
• Cell volume: 1045.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1104
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.234
• Weighted residual factors for all reflections included in the refinement: 0.2474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.395
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No