Information card for entry 2227503

Structure parameters

• Chemical name: (<i>E</i>)-1-[(1,3-Dioxan-4-yl)methyl]-2-(nitromethylidene)imidazolidine
• Formula: C9 H15 N3 O4
• Calculated formula: C9 H15 N3 O4
• SMILES: O=N(=O)/C=C1\NCCN1CC1OCOCC1
• Title of publication: (<i>E</i>)-1-[(1,3-Dioxan-4-yl)methyl]-2-(nitromethylidene)imidazolidine
• Authors of publication: Tian, Zhongzhen; Dong, Haijun; Li, Dongmei; Wang, Gaolei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2359
• a: 5.0138 ± 0.0004 Å
• b: 9.8092 ± 0.0009 Å
• c: 21.7162 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1068.03 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes