Information card for entry 2208584

Structure parameters

• Common name: Zederone
• Chemical name: 5,9,14-Trimethyl-4,12-dioxa-tricyclo[9.3.0.0^3,5^]tetradeca-1(11),8,13-trien- 2-one
• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: o1cc(c2c1CC(=CCC[C@]1(O[C@@H]1C2=O)C)C)C
• Title of publication: 5,9,14-Trimethyl-4,12-dioxatricyclo[9.3.0.0^3,5^]tetradeca-1(11),8,13-trien-2-one (zederone)
• Authors of publication: Chan, Kam Seng; Zakaria, Zuriati; Malek, Sri N. A.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1546 - o1547
• a: 9.672 ± 0.002 Å
• b: 11.414 ± 0.003 Å
• c: 11.656 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1286.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes