Information card for entry 2013375

Structure parameters

• Common name: nootkatone
• Formula: C15 H22 O
• Calculated formula: C15 H22 O
• SMILES: O=C1C=C2[C@]([C@@H](C1)C)(C[C@@H](CC2)C(=C)C)C
• Title of publication: The sesquiterpenoid nootkatone and the absolute configuration of a dibromo derivative
• Authors of publication: Sauer, Anne M.; Fronczek, Frank R.; Zhu, Betty C. R.; Crowe, William E.; Henderson, Gregg; Laine, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o254 - o256
• a: 5.903 ± 0.002 Å
• b: 9.495 ± 0.004 Å
• c: 11.63 ± 0.006 Å
• α: 90°
• β: 96.09 ± 0.02°
• γ: 90°
• Cell volume: 648.2 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes