Information card for entry 4029681

Structure parameters

• Chemical name: (1R,2S,3S)-1-Phenyl-2-methyl-1,3-butanediol-(1R,2S,3S)-syn,anti-5
• Formula: C11 H16 O2
• Calculated formula: C11 H16 O2
• SMILES: O[C@@H](c1ccccc1)[C@H]([C@@H](O)C)C
• Title of publication: Chirality and fragrance chemistry: stereoisomers of the commercial chiral odorants Muguesia and Pamplefleur.
• Authors of publication: Abate, Agnese; Brenna, Elisabetta; Fuganti, Claudio; Gatti, Francesco G.; Giovenzana, Tommaso; Malpezzi, Luciana; Serra, Stefano
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2005
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 1281 - 1290
• a: 6.211 ± 0.002 Å
• b: 9.483 ± 0.002 Å
• c: 17.825 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1049.9 ± 0.4 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: 0.0964
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No