Information card for entry 2207736

Structure parameters

• Chemical name: Isopropyl 2,5-anhydro-6-azido-3,6-dideoxy-D-xylo-hexonate
• Formula: C9 H15 N3 O4
• Calculated formula: C9 H15 N3 O4
• SMILES: O(C(=O)[C@@H]1O[C@H](CN=N#N)[C@@H](C1)O)C(C)C
• Title of publication: Isopropyl 2,5-anhydro-6-azido-3,6-dideoxy-<small>D</small>-<i>xylo</i>-hexonate
• Authors of publication: Watkin, David J.; Watterson, Mark; Tranter, George E.; Edwards, Alison A.; Fleet, George W. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o363 - o365
• a: 5.4778 ± 0.0007 Å
• b: 11.0701 ± 0.0013 Å
• c: 18.2529 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1106.9 ± 0.2 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.0397
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections: 0.1042
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9438
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes