Information card for entry 1505034

Structure parameters

• Formula: C9 H17 N O4
• Calculated formula: C9 H17 N O4
• SMILES: O[C@H]1CN2CC[C@H]([C@@H]2[C@@H](O)[C@@H]1O)CO
• 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: 7.1718 ± 0.0007 Å
• b: 6.9079 ± 0.0007 Å
• c: 10.864 ± 0.0011 Å
• α: 90°
• β: 107.338 ± 0.002°
• γ: 90°
• Cell volume: 513.77 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No