Information card for entry 2206726

Structure parameters

• Chemical name: 5-(N,N-Dimethylammoniomethyl)-2,2-dimethyl-4-oxido-6-oxo-6H-1,3-dioxine
• Formula: C9 H15 N O4
• Calculated formula: C9 H15 N O4
• SMILES: C1(C)(C)OC(=O)C(=C([O-])O1)C[NH+](C)C
• Title of publication: 5-(<i>N</i>,<i>N</i>-Dimethylammoniomethyl)-2,2-dimethyl-4-oxido-6-oxo-6<i>H</i>-1,3-dioxine
• Authors of publication: Jing-Hua Li; Jin-Huan He; Zhi-Min Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3106 - o3107
• a: 6.7922 ± 0.0005 Å
• b: 8.4862 ± 0.0008 Å
• c: 9.1518 ± 0.0008 Å
• α: 99.81 ± 0.006°
• β: 101.532 ± 0.003°
• γ: 92.919 ± 0.005°
• Cell volume: 507.33 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No