Information card for entry 7246494

Structure parameters

• Formula: C14 H12 Cl N O2
• Calculated formula: C14 H12 Cl N O2
• SMILES: Clc1ccc(N2C(=O)[C@H]3C[C@H]4O[C@@]3(C=C4)C2)cc1.Clc1ccc(N2C(=O)[C@@H]3C[C@@H]4O[C@]3(C=C4)C2)cc1
• 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: 13.6538 ± 0.0011 Å
• b: 9.0781 ± 0.0008 Å
• c: 10.6852 ± 0.0009 Å
• α: 90°
• β: 108.522 ± 0.004°
• γ: 90°
• Cell volume: 1255.83 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0832
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No