Information card for entry 1555106

Structure parameters

• Chemical name: (1S,2S,3R,7R,9S,11R,13S,17R)-6,8,10,12,14- pentaoxapentacyclo[9.6.0.0^2,9^.0^3,7^.0^13,17^]heptadecan-5-one
• Formula: C12 H14 O6
• Calculated formula: C12 H14 O6
• SMILES: C1(=O)C[C@@H]2[C@@H]3[C@@H](O[C@H]4O[C@@H]5OCC[C@@H]5[C@@H]34)O[C@@H]2O1.C1(=O)C[C@H]2[C@H]3[C@H](O[C@@H]4O[C@H]5OCC[C@H]5[C@H]34)O[C@H]2O1
• 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: 37.2102 ± 0.0015 Å
• b: 18.06 ± 0.0005 Å
• c: 6.8155 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4580.1 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No