Information card for entry 7150656

Structure parameters

• Common name: (1S,2S,7R,8S,9R)-8-hydroxymethyl-10,12-dioxatricyclo- (7.2.1.027)dodec-4-ene
• Chemical name: (1S,2S,7R,8S,9R)-8-hydroxymethyl-10,12-dioxatricyclo- [7.2.1.027]dodec-4-ene
• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: [C@@H]12[C@H]3CC=CC[C@H]3[C@@H](CO)[C@@H](O1)OC2
• Title of publication: Cycloaddition and one-carbon homologation studies in the synthesis of advanced iridoid precursors
• Authors of publication: Stevens, Anne T.; Caira, Mino R.; Bull, James R.; Chibale, Kelly
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 17
• Pages of publication: 3527 - 3536
• a: 7.475 ± 0.001 Å
• b: 8.234 ± 0.001 Å
• c: 16.061 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 988.5 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0496
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No