Information card for entry 4021783

Structure parameters

• Chemical name: 4-methyl-5-oxo-1-phenylhex-1-en-3-yl acetate
• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: O=C(C)[C@H]([C@@H](OC(=O)C)/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: 5.439 ± 0.005 Å
• b: 8.173 ± 0.001 Å
• c: 15.782 ± 0.002 Å
• α: 90°
• β: 92.39 ± 0.003°
• γ: 90°
• Cell volume: 700.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No