Information card for entry 4021785

Structure parameters

• Chemical name: 4-hydroxy-3-methyl-6-phenyl-5-en-2-yl acetate
• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O([C@H](C)[C@@H]([C@H](O)/C=C/c1ccccc1)C)C(=O)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: 31.54 ± 0.005 Å
• b: 5.608 ± 0.005 Å
• c: 8.403 ± 0.005 Å
• α: 90 ± 0.005°
• β: 102.653 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1450.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No