Information card for entry 2211801

Structure parameters

• Chemical name: (1R,2S,3R,6S,7R,8S)-Tricyclo[6.2.1.0^2,7^]undeca-4,9-diene-3,6-diol
• Formula: C11 H14 O2
• Calculated formula: C11 H14 O2
• SMILES: [C@H]1(C=C[C@@H]([C@H]2[C@@H]1[C@@H]1C[C@H]2C=C1)O)O
• Title of publication: (1<i>R</i>,2<i>S</i>,3<i>R</i>,6<i>S</i>,7<i>R</i>,8<i>S</i>)-Tricyclo[6.2.1.0^2,7^]undeca-4,9-diene-3,6-diol
• Authors of publication: Banister, Samuel D.; Clegg, Jack K.; Coster, Mark J.; Jolliffe, Katrina A.; Kassiou, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o92 - o93
• a: 12.5265 ± 0.0015 Å
• b: 10.7003 ± 0.0013 Å
• c: 13.9454 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1869.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes