Information card for entry 2218599

Structure parameters

• Chemical name: L-2-Nitrimino-1,3-diazepane-4-carboxylic acid monohydrate
• Formula: C6 H12 N4 O5
• Calculated formula: C6 H12 N4 O5
• SMILES: OC(=O)[C@H]1N/C(=N\N(=O)=O)NCCC1.O
• Title of publication: <small>L</small>-2-Nitrimino-1,3-diazepane-4-carboxylic acid monohydrate
• Authors of publication: Karapetyan, Harutyun A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1222
• a: 9.0115 ± 0.0018 Å
• b: 14.729 ± 0.003 Å
• c: 15.257 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2025.1 ± 0.7 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: 0.0967
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes