Information card for entry 2218603

Structure parameters

• Chemical name: (2<i>S</i>,3<i>R</i>)-2-[(4-Ethyl-2,3-dioxopiperazin-1-yl)carbonylamino]-\ 3-hydroxybutyric acid monohydrate
• Formula: C11 H19 N3 O7
• Calculated formula: C11 H19 N3 O7
• SMILES: CCN1C(=O)C(=O)N(CC1)C(=O)N[C@H](C(=O)O)[C@@H](C)O.O
• Title of publication: (2<i>S</i>,3<i>R</i>)-2-[(4-Ethyl-2,3-dioxopiperazin-1-yl)carbonylamino]-3-hydroxybutyric acid monohydrate
• Authors of publication: Ji, Chun-xiang; Cui, Yong-tao; Yang, Dong-ling; Guo, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1292
• a: 9.464 ± 0.0019 Å
• b: 11.389 ± 0.002 Å
• c: 13.611 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1467.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes