Information card for entry 1555109

Structure parameters

• Chemical name: (1S,2R,6R,8R)-5,7,9-trioxatricyclo[6.3.0.0^2,6^]undecan-4-one
• Formula: C8 H10 O4
• Calculated formula: C8 H10 O4
• SMILES: O1[C@H]2O[C@H]3OCC[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: 5.3883 ± 0.0011 Å
• b: 12.812 ± 0.002 Å
• c: 6.0438 ± 0.0013 Å
• α: 90°
• β: 114.32 ± 0.03°
• γ: 90°
• Cell volume: 380.21 ± 0.16 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No