Information card for entry 7107171

Structure parameters

• Formula: C29 H28 O7
• Calculated formula: C29 H28 O7
• SMILES: O1[C@H]2[C@@H](OC1(C)C)[C@@H]1OC(O[C@H]1[C@H](O)[C@H]2OC(=O)c1ccc2ccc3c4c2c1ccc4ccc3)(C)C.O1[C@@H]2[C@H](OC1(C)C)[C@H]1OC(O[C@@H]1[C@@H](O)[C@@H]2OC(=O)c1ccc2ccc3c4c2c1ccc4ccc3)(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: 18.7371 ± 0.0018 Å
• b: 7.1054 ± 0.0007 Å
• c: 18.9941 ± 0.0018 Å
• α: 90°
• β: 108.872 ± 0.001°
• γ: 90°
• Cell volume: 2392.8 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No