Information card for entry 4030219

Structure parameters

• Formula: C15 H28 N2 O5
• Calculated formula: C15 H28 N2 O5
• SMILES: O=C1OC[C@H]2N1[C@H](NCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]2O
• Title of publication: Synthesis of multibranched australine derivatives from reducing castanospermine analogues through the Amadori rearrangement of gem-diamine intermediates: selective inhibitors of β-glucosidase.
• Authors of publication: Sánchez-Fernández, Elena M; Álvarez, Eleuterio; Ortiz Mellet, Carmen; García Fernández, José M
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11722 - 11728
• a: 8.836 ± 0.002 Å
• b: 6.0632 ± 0.0019 Å
• c: 16.037 ± 0.005 Å
• α: 90°
• β: 100.167 ± 0.007°
• γ: 90°
• Cell volume: 845.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No