Information card for entry 1518846

Structure parameters

• Formula: C10 H9 Br Cl N O2
• Calculated formula: C10 H9 Br Cl N O2
• SMILES: Brc1ccc(cc1)[C@H](Cl)[C@@H]1NC(=O)OC1
• Title of publication: Iron(ii)-catalyzed asymmetric intramolecular olefin aminochlorination using chloride ion
• Authors of publication: Zhu, Cheng-Liang; Tian, Jun-Shan; Gu, Zhen-Yuan; Xing, Guo-Wen; Xu, Hao
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 3044
• a: 5.928 ± 0.0004 Å
• b: 7.6682 ± 0.0005 Å
• c: 11.3533 ± 0.0008 Å
• α: 90°
• β: 95.944 ± 0.003°
• γ: 90°
• Cell volume: 513.31 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No