Information card for entry 2209173

Structure parameters

• Common name: (-)-8-phenylmenthol chloroacetate
• Chemical name: (1R,2S,5R)-5-methyl-2-(1-methyl-1-phenylethyl)cyclohexyl chloroacetate
• Formula: C18 H25 Cl O2
• Calculated formula: C18 H25 Cl O2
• SMILES: ClCC(=O)O[C@H]1[C@H](C(c2ccccc2)(C)C)CC[C@H](C1)C
• Title of publication: (1<i>R</i>,2<i>S</i>,5<i>R</i>)-5-Methyl-2-(1-methyl-1-phenylethyl)cyclohexyl chloroacetate
• Authors of publication: Florian Sieder; Eichinger, Karl; Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2291 - o2292
• a: 8.8672 ± 0.0004 Å
• b: 8.8672 ± 0.0004 Å
• c: 42.287 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3324.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes