Information card for entry 2023472

Structure parameters

• Chemical name: 4-Methoxybicyclo[3.3.1]non-3-ene-2,9-dione
• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: O=C1C=C(OC)[C@@H]2CCC[C@H]1C2=O
• 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: 6.4819 ± 0.0004 Å
• b: 7.4766 ± 0.0005 Å
• c: 9.0627 ± 0.0005 Å
• α: 90°
• β: 99.546 ± 0.002°
• γ: 90°
• Cell volume: 433.12 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0314
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No