Information card for entry 2011352

Structure parameters

• Formula: C21 H25 N O8
• Calculated formula: C21 H25 N O8
• SMILES: O([C@H]1CCN2C[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]12)C(=O)C
• Title of publication: 1,7,8-Tri-<i>O</i>-acetyl-6-<i>O</i>-benzoylcastanospermine
• Authors of publication: Gainsford, Graeme J.; Tyler, Peter C.; Furneaux,Richard H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: e394 - e395
• a: 6.004 ± 0.002 Å
• b: 7.675 ± 0.004 Å
• c: 45.564 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2099.6 ± 1.3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes