Information card for entry 2202748

Structure parameters

• Chemical name: Methyl rac-(1S*,11R*,12S*,14S*)-12-hydroxy-14-methyl-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@]([C@H](C1)C)(C2=O)C(=O)OC.O[C@H]1[C@@H]2CCCCCCCCC[C@@]([C@@H](C1)C)(C2=O)C(=O)OC
• Title of publication: Methyl <i>rac</i>-(1<i>S</i>*,11<i>R</i>*,12<i>S</i>*,14<i>S</i>*)-12-hydroxy-14-methyl-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: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1786 - o1787
• a: 8.4865 ± 0.0005 Å
• b: 8.8025 ± 0.0002 Å
• c: 12.2034 ± 0.0002 Å
• α: 89.9661 ± 0.0007°
• β: 87.4671 ± 0.0008°
• γ: 75.2109 ± 0.0007°
• Cell volume: 880.51 ± 0.06 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: 0.0573
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes