Information card for entry 2226357

Structure parameters

• Chemical name: (1<i>S</i>,2<i>S</i>)-2-(phenylselanyl)cyclohexyl (<i>R</i>)-2-methoxy-2-(1-naphthyl)propionate
• Formula: C26 H28 O3 Se
• Calculated formula: C26 H28 O3 Se
• SMILES: [C@@](OC)(C(=O)O[C@H]1CCCC[C@@H]1[Se]c1ccccc1)(c1cccc2ccccc12)C
• Title of publication: Conformation and absolute configuration of (1<i>S</i>,2<i>S</i>)-2-(phenylselanyl)cyclohexyl (<i>R</i>)-2-methoxy-2-(1-naphthyl)propionate
• Authors of publication: Murakami, Satoshi; Kato, Akane; Katagiri, Hiroshi; Matsumoto, Takatoshi; Kijima, Tatsuro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1677
• a: 7.5714 ± 0.0003 Å
• b: 15.974 ± 0.0007 Å
• c: 18.2994 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2213.23 ± 0.16 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 4
• 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: 0.027
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes