Information card for entry 4031934

Structure parameters

• Formula: C9 H14 O3
• Calculated formula: C9 H14 O3
• SMILES: O=C(C)[C@@]1([C@@](O)(C(=O)CC1)C)C.O=C(C)[C@]1([C@](O)(C(=O)CC1)C)C
• Title of publication: Asymmetric Desymmetrization of 1,3-Diketones via Intramolecular Benzoin Reaction.
• Authors of publication: Li, Yuanzhen; Yang, Shuang; Wen, Genfa; Lin, Qiqiao; Zhang, Guoxiang; Qiu, Lin; Zhang, Xiaoyan; Du, Guangfen; Fang, Xinqiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 2763 - 2769
• a: 6.1436 ± 0.0004 Å
• b: 6.8104 ± 0.0006 Å
• c: 10.8156 ± 0.0009 Å
• α: 87.661 ± 0.007°
• β: 78.156 ± 0.007°
• γ: 83.52 ± 0.006°
• Cell volume: 439.99 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No