Information card for entry 4026939

Structure parameters

• Formula: C16 H22 O9
• Calculated formula: C16 H22 O9
• SMILES: O(C(=O)C)[C@H]1C(OC(=O)C)[C@H](OC(=O)C)[C@@H]2C(OC(=O)C)[C@H]1COC2.O(C(=O)C)[C@@H]1C(OC(=O)C)[C@@H](OC(=O)C)[C@H]2C(OC(=O)C)[C@@H]1COC2
• Title of publication: Synthesis of Bishomoinositols and an Entry for Construction of a Substituted 3-Oxabicyclo[3.3.1]nonane Skeleton
• Authors of publication: Arif Baran; Merve Bekarlar; Gökay Aydin; Mehmet Nebioglu; Ertan Şahin; Metin Balci
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1244 - 1250
• a: 8.8325 ± 0.0004 Å
• b: 14.1648 ± 0.0004 Å
• c: 14.7778 ± 0.0005 Å
• α: 90 ± 0°
• β: 99.154 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1825.31 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1516
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No