Information card for entry 4027093

Structure parameters

• Common name: 08001
• Formula: C32 H68 N2 O11
• Calculated formula: C32 H68 N2 O11
• SMILES: O[C@H]1CN(C[C@@H](O)[C@@H](O)C(O)[C@@H]1O)CCCCCCCCC.O[C@H]1CN(C[C@@H](O)[C@@H](O)C(O)[C@@H]1O)CCCCCCCCC.O
• Title of publication: Synthesis and Evaluation of Eight- and Four-Membered Iminosugar Analogues as Inhibitors of Testicular Ceramide-Specific Glucosyltransferase, Testicular β-Glucosidase 2, and Other Glycosidases
• Authors of publication: Jae Chul Lee; Subhashree Francis; Dinah Dutta; Vijayalaxmi Gupta; Yan Yang; Jin-Yi Zhu; Joseph S. Tash; Ernst Schönbrunn; Gunda I. Georg
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3082 - 3098
• a: 10.3632 ± 0.0013 Å
• b: 8.1773 ± 0.001 Å
• c: 21.547 ± 0.003 Å
• α: 90°
• β: 91.751 ± 0.002°
• γ: 90°
• Cell volume: 1825.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1022
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No