Information card for entry 4021784

Structure parameters

• Chemical name: 3-methyl-6-phenylhex-5-ene-2,4-diol
• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: O[C@@H](C)[C@@H]([C@H](O)/C=C/c1ccccc1)C
• Title of publication: Enzymatic Approach to Enantiomerically Pure 5-Alken-2,4-diols and 4-Hydroxy-5-alken-2-ones: Application to the Synthesis of Chiral Synthons
• Authors of publication: Agnese Abate; Elisabetta Brenna; Alessia Costantini; Claudio Fuganti; Francesco G. Gatti; Luciana Malpezzi; Stefano Serra
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5228 - 5240
• a: 5.466 ± 0.001 Å
• b: 9.27 ± 0.001 Å
• c: 24.217 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1227.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1022
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No