Information card for entry 2226756

Structure parameters

• Chemical name: (<i>R</i>)-2-Benzyl-4-methylpentyl (<i>R</i>)-2-methoxy-2-(1-naphthyl)propionate
• Formula: C27 H32 O3
• Calculated formula: C27 H32 O3
• SMILES: [C@@](OC)(C)(C(=O)OC[C@H](CC(C)C)Cc1ccccc1)c1cccc2ccccc12
• Title of publication: (<i>R</i>)-2-Benzyl-4-methylpentyl (<i>R</i>)-2-methoxy-2-(1-naphthyl)propionate
• Authors of publication: Inoue, Yoshinori; Matsumoto, Takatoshi; Watanabe, Masataka; Katagiri, Hiroshi; Kumagai, Tsutomu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1665
• a: 9.338 ± 0.0001 Å
• b: 12.4142 ± 0.0001 Å
• c: 10.0317 ± 0.0005 Å
• α: 90°
• β: 102.814 ± 0.0008°
• γ: 90°
• Cell volume: 1133.95 ± 0.06 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes