Information card for entry 2011959

Structure parameters

• Chemical name: 5,6-dimethoxy-3,7-dioxatetracyclo[6.4.0.0^2,6^0^4,12^]dodec-9-en-11-ol
• Formula: C12 H16 O5
• Calculated formula: C12 H16 O5
• SMILES: O1[C@@H]2[C@H]3[C@H]4O[C@]2(OC)[C@H](OC)[C@@H]1[C@@H]3[C@H](O)C=C4.O1[C@H]2[C@@H]3[C@@H]4O[C@@]2(OC)[C@@H](OC)[C@H]1[C@H]3[C@@H](O)C=C4
• 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: 7.545 ± 0.001 Å
• b: 10.75 ± 0.001 Å
• c: 27.336 ± 0.003 Å
• α: 90°
• β: 94.69 ± 0.02°
• γ: 90°
• Cell volume: 2209.8 ± 0.4 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes