Information card for entry 2230203

Structure parameters

• Chemical name: 3-Diazo-<i>N</i>-[(2<i>S</i>)-1-hydroxypropan-2-yl]-2-oxopropanamide
• Formula: C6 H9 N3 O3
• Calculated formula: C6 H9 N3 O3
• SMILES: OC[C@@H](NC(=O)C(=O)C=N#N)C
• Title of publication: 3-Diazo-<i>N</i>-[(2<i>S</i>)-1-hydroxypropan-2-yl]-2-oxopropanamide
• Authors of publication: Chen, Xiao-na; Hu, Wen-hao; Li, Xiao-liu; Xu, Hua-dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1192
• a: 5.3136 ± 0.0003 Å
• b: 6.7551 ± 0.0003 Å
• c: 23.3958 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 839.77 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0418
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes