Information card for entry 2203071

Structure parameters

• Chemical name: Ethyl rac-(1R,11S,12R)-12-hydroxy-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate
• Formula: C18 H30 O4
• Calculated formula: C18 H30 O4
• SMILES: O[C@H]1[C@@H]2CCCCCCCCC[C@@](CC1)(C2=O)C(=O)OCC.O[C@@H]1[C@H]2CCCCCCCCC[C@](CC1)(C2=O)C(=O)OCC
• Title of publication: <i>rac</i>-(1<i>R</i>,11<i>S</i>,12<i>R</i>)-Ethyl 12-hydroxy-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate
• Authors of publication: Fresu, Sonia; Schürmann, Markus; Preut, Hans; Eilbracht, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o22 - o24
• a: 12.3829 ± 0.0003 Å
• b: 12.8139 ± 0.0002 Å
• c: 13.2413 ± 0.0003 Å
• α: 68.0725 ± 0.0009°
• β: 89.2421 ± 0.0009°
• γ: 65.829 ± 0.001°
• Cell volume: 1753.78 ± 0.07 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1879
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes