Information card for entry 1514346

Structure parameters

• Formula: C16 H14 Br Cl2 N O
• Calculated formula: C16 H14 Br Cl2 N O
• SMILES: Brc1ccc(cc1)[C@@H]1OCN[C@@H](C1)c1ccc(Cl)c(Cl)c1.Brc1ccc(cc1)[C@H]1OCN[C@H](C1)c1ccc(Cl)c(Cl)c1
• Title of publication: Ru-Catalyzed Rearrangement of N-Methyl Isoxazolidines to N-H 1,3-Oxazinanes: A Strategy of Self-Hydride Transferring Cleavage of N-O Bonds.
• Authors of publication: Yao, Chuan-Zhi; Xiao, Zu-Feng; Liu, Jie; Ning, Xiao-Shan; Kang, Yan-Biao
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2498 - 2501
• a: 7.8952 ± 0.0005 Å
• b: 12.0717 ± 0.0008 Å
• c: 16.5793 ± 0.0007 Å
• α: 90°
• β: 97.133 ± 0.005°
• γ: 90°
• Cell volume: 1567.92 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.1075
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2472
• Weighted residual factors for all reflections included in the refinement: 0.28
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No