Information card for entry 2216636

Structure parameters

• Chemical name: Isopropyl 6-amino-2,5-anhydro-6-N-(2,5-anhydro-6-azido-3,6-dideoxy-L-<i>lyxo</i>- hexonyl)-3,6-dideoxy-L-<i>lyxo</i>-hexonate 2.5-hydrate
• Formula: C15 H29 N4 O9.5
• Calculated formula: C15 H29 N4 O9.5
• SMILES: N#N=NC[C@H]1O[C@H](C(=O)NC[C@H]2O[C@H](C(=O)OC(C)C)C[C@H]2O)C[C@H]1O.O.O.O
• Title of publication: Isopropyl 6-amino-2,5-anhydro-6-<i>N</i>-(2,5-anhydro-6-azido-3,6-dideoxy-<small>L</small>-<i>lyxo</i>-hexonyl)-3,6-dideoxy-<small>L</small>-<i>lyxo</i>-hexonate 2.5-hydrate
• Authors of publication: Le Pevelen, Delphine D.; Edwards, Alison A.; Tranter, George E.; Watkin, David J.; Fleet, George W.J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4719 - o4720
• a: 5.7521 ± 0.0001 Å
• b: 9.0344 ± 0.0002 Å
• c: 20.7349 ± 0.0003 Å
• α: 95.138 ± 0.0011°
• β: 96.3386 ± 0.0012°
• γ: 108.464 ± 0.0006°
• Cell volume: 1006.91 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes