Information card for entry 4023103

Structure parameters

• Common name: 07009a
• Formula: C13 H22 O3
• Calculated formula: C13 H22 O3
• SMILES: O1[C@@H](CC[C@@H]([C@H]1[C@@H](C=C)C)C)[C@@H](C(=O)O)C
• Title of publication: Studies on a Urea-Directed Stork-Crabtree Hydrogenation. Synthesis of the C1-C9 Subunit of (+)-Zincophorin
• Authors of publication: Zhenlei Song; Richard P. Hsung; Ting Lu; Andrew G. Lohse
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9722 - 9731
• a: 9.8192 ± 0.0006 Å
• b: 9.8192 ± 0.0006 Å
• c: 24.526 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2047.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No