Information card for entry 2209551

Structure parameters

• Formula: C28 H42 O2
• Calculated formula: C28 H42 O2
• SMILES: O([C@@H]1C[C@@H](CC[C@H]1C(C)(C)c1ccccc1)C)C(=O)/C=C1CCC(CC\1)C(C)(C)C
• Title of publication: (a<i>R</i>,1<i>R</i>,2<i>S</i>,5<i>R</i>)-5-Methyl-2-(1-methyl-1-phenylethyl)cyclohexyl (4-<i>tert</i>-butylcyclohexylidene)acetate
• Authors of publication: Jin-Long Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2967 - o2968
• a: 11.909 ± 0.004 Å
• b: 11.909 ± 0.004 Å
• c: 18.083 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2564.6 ± 1.3 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 3
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes