Information card for entry 1571497

Structure parameters

• Common name: Germacrone
• Chemical name: (3<i>E</i>,7<i>E</i>)-3,7-Dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one
• Formula: C15 H22 O
• Calculated formula: C15 H22 O
• SMILES: O=C1C(=C(C)C)C/C=C(C)/CC/C=C(/C1)C
• Title of publication: Redetermination of germacrone type II based on single-crystal X-ray data
• Authors of publication: Meurer, Florian; Bodensteiner, Michael; Kolev, Iliyan
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 4
• Pages of publication: x240346
• a: 25.6112 ± 0.0006 Å
• b: 9.7565 ± 0.0002 Å
• c: 10.3664 ± 0.0002 Å
• α: 90°
• β: 95.169 ± 0.002°
• γ: 90°
• Cell volume: 2579.78 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.15 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 all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0708
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No