Information card for entry 1505033

Structure parameters

• Formula: C28 H35 N O6
• Calculated formula: C28 H35 N O6
• SMILES: O1[C@@H]2OC(O[C@@H]2[C@@H](OCc2ccccc2)[C@H]1[C@@H]1N(CC[C@@H]1C(=O)OCC)Cc1ccccc1)(C)C
• Title of publication: Synthesis of 1-deoxy-1-hydroxymethyl- and 1-deoxy-1-epi-hydroxymethyl castanospermine as new potential immunomodulating agents.
• Authors of publication: Vyavahare, Vinod P.; Chakraborty, Chaitali; Maity, Biswanath; Chattopadhyay, Subrata; Puranik, Vedavati G.; Dhavale, Dilip D.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2007
• Journal volume: 50
• Journal issue: 22
• Pages of publication: 5519 - 5523
• a: 8.6763 ± 0.0005 Å
• b: 14.897 ± 0.0009 Å
• c: 20.9747 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2711 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1195
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No