Information card for entry 7159068

Structure parameters

• Formula: C16 H12 I N O
• Calculated formula: C16 H12 I N O
• SMILES: Ic1cc(C2=N[C@H]3c4c(C[C@H]3O2)cccc4)ccc1
• Title of publication: Microwave-assisted rapid synthesis of chiral oxazolines.
• Authors of publication: Deng, Haowen; Wang, Jianshe; He, Wei; Ye, Yang; Bai, Renren; Zhang, Xuelei; Ye, Xiang-Yang; Xie, Tian; Hui, Zi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 2312 - 2319
• a: 4.896 ± 0.005 Å
• b: 10.615 ± 0.012 Å
• c: 26.62 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1383 ± 3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No