Information card for entry 2023474

Structure parameters

• Chemical name: 4-Methoxy-6-methyl-1-(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
• Formula: C22 H32 O3
• Calculated formula: C22 H32 O3
• SMILES: O(C1=CC(=O)[C@]2(CC[C@@]([C@@H]1C2=O)(C)CCC=C(C)C)CC=C(C)C)C.O(C1=CC(=O)[C@@]2(CC[C@]([C@H]1C2=O)(C)CCC=C(C)C)CC=C(C)C)C
• Title of publication: Synthesis and crystal structure analysis of substituted bi-cyclo-[3.3.1]nona-nones.
• Authors of publication: König, Julien A; Morgenstern, Bernd; Jauch, Johann
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 405 - 411
• a: 14.1871 ± 0.0006 Å
• b: 6.3306 ± 0.0002 Å
• c: 22.4159 ± 0.0008 Å
• α: 90°
• β: 101.702 ± 0.001°
• γ: 90°
• Cell volume: 1971.39 ± 0.13 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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 all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No