Information card for entry 7248188

Structure parameters

• Formula: C11 H12 O7
• Calculated formula: C11 H12 O7
• SMILES: O[C@@H]1[C@@H](O)C23OC(=O)OC3(C=C1)C=C[C@@H]([C@H]2O)O.O[C@H]1[C@H](O)C23OC(=O)OC3(C=C1)C=C[C@H]([C@@H]2O)O
• Title of publication: Incisive analysis of hydrogen-bonded supramolecular architectures in designer polycyclitols: observation of some interesting self-assembly patterns
• Authors of publication: Rashid, Showkat; Husain, Ahmad; Bhat, Bilal A.; Mehta, Goverdhan
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 1952 - 1961
• a: 12.0789 ± 0.0003 Å
• b: 10.0528 ± 0.0002 Å
• c: 8.6569 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1051.18 ± 0.04 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No