Information card for entry 4023618

Structure parameters

• Formula: C14 H24 O7
• Calculated formula: C14 H24 O7
• SMILES: O1[C@@H](OC)[C@H](O)[C@H]2OC(O[C@H]2[C@@H]2OC(OC[C@@H]12)(C)C)(C)C
• Title of publication: Stereoselectivity in the Epoxidation of Carbohydrate-Based Oxepines
• Authors of publication: Shankar D. Markad; Shijing Xia; Nicole L. Snyder; Bikash Surana; Martha D. Morton; Christopher M. Hadad; Mark W. Peczuh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6341 - 6354
• a: 9.152 ± 0.0018 Å
• b: 5.3065 ± 0.0011 Å
• c: 16.311 ± 0.003 Å
• α: 90°
• β: 104.65 ± 0.03°
• γ: 90°
• Cell volume: 766.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1746
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2251
• Weighted residual factors for all reflections included in the refinement: 0.2732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No