Information card for entry 2220858

Structure parameters

• Chemical name: rac-Methyl 4-azido-3-hydroxy-3-(2-nitrophenyl)butanoate
• Formula: C11 H12 N4 O5
• Calculated formula: C11 H12 N4 O5
• SMILES: O=N(=O)c1ccccc1C(O)(CN=N#N)CC(=O)OC
• Title of publication: <i>rac</i>-Methyl 4-azido-3-hydroxy-3-(2-nitrophenyl)butanoate
• Authors of publication: Vallat, Olivier; Buciumas, Ana-Maria; Neier, Reinhard; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o396 - o397
• a: 9.4772 ± 0.0011 Å
• b: 14.071 ± 0.0012 Å
• c: 10.1861 ± 0.0012 Å
• α: 90°
• β: 110.496 ± 0.013°
• γ: 90°
• Cell volume: 1272.4 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes