Information card for entry 2023475

Structure parameters

• Chemical name: 4-<i>tert</i>-Butyl-4-hydroxy-2-methoxy-8-methyl-7-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-2-en-9-one
• Formula: C26 H42 O3
• Calculated formula: C26 H42 O3
• SMILES: O(C1=C[C@@](O)([C@H]2C[C@@H]([C@@]([C@@H]1C2=O)(C)CCC=C(C)C)CC=C(C)C)C(C)(C)C)C.O(C1=C[C@](O)([C@@H]2C[C@H]([C@]([C@H]1C2=O)(C)CCC=C(C)C)CC=C(C)C)C(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: 15.1165 ± 0.0005 Å
• b: 13.9068 ± 0.0004 Å
• c: 12.815 ± 0.0004 Å
• α: 90°
• β: 113.218 ± 0.001°
• γ: 90°
• Cell volume: 2475.81 ± 0.13 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No