Information card for entry 2219452

Structure parameters

• Chemical name: 6-methyl-2-oxo-3-[1-(ureidoiminio)ethyl]-2H-pyran-4-olate monohydrate
• Formula: C9 H13 N3 O5
• Calculated formula: C9 H13 N3 O5
• SMILES: C(=O)(N)NNC(C)=C1C(=O)OC(=CC1=O)C.O
• Title of publication: Zwitterionic 6-methyl-2-oxo-3-[1-(ureidoiminio)ethyl]-2<i>H</i>-pyran-4-olate monohydrate
• Authors of publication: Djedouani, Amel; Boufas, Sihem; Allain, Magali; Bouet, Gilles; Khan, Mustayeen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1785
• a: 7.1731 ± 0.0004 Å
• b: 12.659 ± 0.001 Å
• c: 12.3698 ± 0.0003 Å
• α: 90°
• β: 104.603 ± 0.006°
• γ: 90°
• Cell volume: 1086.95 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes