Information card for entry 7107169

Structure parameters

• Formula: C19 H24 O7
• Calculated formula: C19 H24 O7
• SMILES: O1[C@H]2[C@@H](OC1(C)C)[C@@H](OC(=O)c1ccccc1)[C@H](O)[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](O)[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: 20.438 ± 0.002 Å
• b: 8.4112 ± 0.0009 Å
• c: 10.6083 ± 0.0011 Å
• α: 90°
• β: 104.937 ± 0.002°
• γ: 90°
• Cell volume: 1762 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No