Information card for entry 7107168

Structure parameters

• Formula: C22 H36 O8
• Calculated formula: C22 H36 O8
• SMILES: O1[C@@H]2[C@H](OC1(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(O[C@@H]21)(C)C.O1[C@H]2[C@@H](OC1(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(O[C@H]21)(C)C
• 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: 6.2347 ± 0.0003 Å
• b: 9.7994 ± 0.0005 Å
• c: 21.2685 ± 0.0012 Å
• α: 90.067 ± 0.004°
• β: 96.665 ± 0.004°
• γ: 96.717 ± 0.004°
• Cell volume: 1281.64 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No