Information card for entry 2205511

Structure parameters

• Chemical name: (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (2S,3S)-3-phenyloxirane-2-carboxylate
• Formula: C19 H26 O3
• Calculated formula: C19 H26 O3
• SMILES: C(=O)([C@@H]1[C@H](c2ccccc2)O1)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• Title of publication: (1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexyl (2<i>S</i>,3<i>S</i>)-3-phenyloxirane-2-carboxylate
• Authors of publication: Shan-Zhong Jian; Yan-Guang Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1135 - o1136
• a: 5.6507 ± 0.0006 Å
• b: 12.8745 ± 0.0017 Å
• c: 24.386 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1774.1 ± 0.4 ų
• Cell 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 significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes