Information card for entry 2205605

Structure parameters

• Chemical name: 1,4:5,8-dimethano-1,1a,4,4a,5,5a,8,8a-octahydroanthracene-9,10-dione
• Formula: C16 H16 O2
• Calculated formula: C16 H16 O2
• SMILES: O=C1[C@@H]2[C@H](C(=O)[C@H]3[C@@H]1[C@H]1C=C[C@@H]3C1)[C@@H]1C=C[C@H]2C1
• Title of publication: Redetermination of the Diels‒Alder diadduct of 1,4-benzoquinone and cyclopentadiene: 1,4:5,8-dimethano-1,1a,4,4a,5,5a,8,8a-octahydroanthracene-9,10-dione
• Authors of publication: Andrey A. Yakovenko; Fedor M. Dolgushin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1178 - o1179
• a: 11.909 ± 0.004 Å
• b: 6.166 ± 0.002 Å
• c: 16.937 ± 0.006 Å
• α: 90°
• β: 110.278 ± 0.007°
• γ: 90°
• Cell volume: 1166.6 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes