Information card for entry 7107166

Structure parameters

• Formula: C16 H24 O8
• Calculated formula: C16 H24 O8
• SMILES: [C@H]12[C@H]([C@H]([C@@H]([C@@H]3[C@@H]1OC(C)(C)O3)OC(=O)C)OC(=O)C)OC(C)(C)O2.[C@@H]12[C@@H]([C@@H]([C@H]([C@H]3[C@H]1OC(C)(C)O3)OC(=O)C)OC(=O)C)OC(C)(C)O2
• Title of publication: Strength from weakness: opportunistic CH - O hydrogen bonds differentially dictate the conformational fate in solid and solution states
• Authors of publication: Amol M. Vibhute; Rajesh G. Gonnade; R. S. Swathi; Kana M. Sureshan
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 717
• a: 19.6432 ± 0.0017 Å
• b: 10.0493 ± 0.0008 Å
• c: 9.1485 ± 0.0008 Å
• α: 90°
• β: 98.896 ± 0.008°
• γ: 90°
• Cell volume: 1784.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No