Information card for entry 2008716

Structure parameters

• Common name: 7,12-dihydroxy-9,12-dimethyltetracyclo[8.2.1.0^1,5^.0^7,11^]tridecan- 13-one monomethanol solvate
• Formula: C16 H26 O4
• Calculated formula: C16 H26 O4
• SMILES: O=C1[C@H]2[C@H](C[C@@]3(O)C[C@@H]4CCC[C@@]14[C@](O)([C@@H]23)C)C.OC.O=C1[C@@H]2[C@@H](C[C@]3(O)C[C@H]4CCC[C@]14[C@@](O)([C@H]23)C)C.OC
• Title of publication: 8-Methyltricyclo[9.3.0.0^3,7^]tetradec-3-ene-5,10-dione and 7,12-dihydroxy-9,12-dimethyltetracyclo[8.2.1.0^1,5^.0^7,11^]tridecan-13-one methanol solvate
• Authors of publication: Umehara, Misao; Hosomi, Hiroyuki; Ohba, Shigeru
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: IUC9900068
• a: 15.096 ± 0.002 Å
• b: 8.434 ± 0.001 Å
• c: 25.095 ± 0.001 Å
• α: 90°
• β: 105.02 ± 0.01°
• γ: 90°
• Cell volume: 3085.9 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.316
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No