Information card for entry 2001322

Structure parameters

• Formula: C15 H22 O2
• Calculated formula: C15 H22 O2
• SMILES: O=C1[C@H]2[C@H](CC(=O)[C@@H]3[C@H](C1)CCC3)CCCC2.O=C1[C@@H]2[C@@H](CC(=O)[C@H]3[C@@H](C1)CCC3)CCCC2
• Title of publication: Three isomers of tricyclo[10.3.0.0^4,9^]pentadecane-2,10-dione, (I), (II) and (III), and <i>cis</i>-<i>cisoid</i>-<i>cis</i>-9-hydroxy-9-methyltricyclo[9.3.0.0^3,7^]tetradecan-2-one, (IV)
• Authors of publication: Kawata, T.; Ohba, S.; Umehara, M.; Honnami, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 1854 - 1857
• a: 18.73 ± 0.003 Å
• b: 9.63 ± 0.002 Å
• c: 7.218 ± 0.001 Å
• α: 90°
• β: 94.92 ± 0.02°
• γ: 90°
• Cell volume: 1297.1 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.035
• Goodness-of-fit parameter for significantly intense reflections: 3.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No