Information card for entry 2011958

Structure parameters

• Chemical name: 9,10-dimethoxy-11-oxatricyclo[6.2.1.0^2,7^]undeca-4,9-diene-3,6-diol
• Formula: C12 H16 O5
• Calculated formula: C12 H16 O5
• SMILES: O1[C@H]2[C@@H]3[C@H](O)C=C[C@H](O)[C@@H]3[C@@H]1C(=C2OC)OC
• Title of publication: Two polycyclic compounds derived from a Diels‒Alder reaction
• Authors of publication: Zukerman-Schpector, J.; Caracelli, I.; Vega, Mauricio; Constantino, Mauricio Gomes; Beatriz, Adilson; da Silva, Gil Valdo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 646 - 648
• a: 8.0796 ± 0.0004 Å
• b: 10.197 ± 0.0007 Å
• c: 13.7534 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1133.11 ± 0.12 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes