Information card for entry 7248189

Structure parameters

• Formula: C11 H12 O7
• Calculated formula: C11 H12 O7
• SMILES: O1[C@]23[C@]4(OC1=O)C=C[C@@H](O[C@H]3[C@H](O)C=C4)[C@@H]2O.O1[C@]23[C@@]4(OC1=O)[C@H](O[C@H]([C@H]4O)C=C2)[C@@H](O)C=C3.O.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: 6.568 ± 0.0002 Å
• b: 27.9778 ± 0.0008 Å
• c: 12.4818 ± 0.0004 Å
• α: 90°
• β: 92.584 ± 0.003°
• γ: 90°
• Cell volume: 2291.3 ± 0.12 ų
• Cell temperature: 295.5 ± 0.2 K
• Ambient diffraction temperature: 295.5 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No