Information card for entry 7107167

Structure parameters

• Formula: C26 H28 O8
• Calculated formula: C26 H28 O8
• SMILES: O1[C@@H]2[C@H](OC1(C)C)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@@H]1OC(O[C@@H]21)(C)C.O1[C@H]2[C@@H](OC1(C)C)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[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: 11.5979 ± 0.001 Å
• b: 12.7445 ± 0.0011 Å
• c: 18.9854 ± 0.0016 Å
• α: 88.485 ± 0.001°
• β: 75.259 ± 0.001°
• γ: 68.678 ± 0.001°
• Cell volume: 2521.3 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0621
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No