Information card for entry 2007640

Structure parameters

• Chemical name: (2S,3R,5S)-3-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone Diethyl Ether Solvate
• Formula: C10.48 H17.2 O2.12
• Calculated formula: C10 H16 O2
• SMILES: O=C1[C@H]([C@H](O)C[C@@H](C1)C(=C)C)C
• Title of publication: (2<i>S</i>,3<i>R</i>,5<i>S</i>)-3-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone 0.12-Diethyl Ether Solvate
• Authors of publication: Lutz, Martin; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1293 - 1295
• a: 16.9681 ± 0.001 Å
• b: 16.9681 ± 0.001 Å
• c: 6.5473 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1632.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No