Information card for entry 1555108

Structure parameters

• Chemical name: (1R,2R,6R,8S)-5,7,9-trioxatricyclo[6.4.0.0^2,6^]dodecan-4-one
• Formula: C9 H12 O4
• Calculated formula: C9 H12 O4
• SMILES: O1[C@H]2O[C@@H]3OCCC[C@@H]3[C@H]2CC1=O
• Title of publication: Regenerative γ-Lactone Annulations: A Modular, Iterative Approach to Oligo-tetrahydrofuran Molecular Stairs and Related Frameworks.
• Authors of publication: Rashid, Showkat; Bhat, Bilal A.; Mehta, Goverdhan
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 3604 - 3607
• a: 6.345 ± 0.001 Å
• b: 8.9881 ± 0.0015 Å
• c: 15.108 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 861.6 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No