Information card for entry 1548605

Structure parameters

• Formula: C11 H18 N2 O6
• Calculated formula: C11 N2 O6
• SMILES: OC(=C(N(NC(=O)OCC)C(=O)OCC)C(=O)C)C
• Title of publication: Stable acyclic aliphatic solid enols: synthesis, characterization, X-ray structure analysis and calculations
• Authors of publication: Yu-Qiang Zhou; Nai-Xing Wang; Yalan Xing; Yan-Jing Wang; Xiao-Wei Hong; Jia-Xiang Zhang; Dong-Dong Chen; Jing-Bo Geng; Yanfeng Dang; Zhi-Xiang Wang
• Journal of publication: Scientific Reports
• Year of publication: 2013
• Journal volume: 3
• Pages of publication: 1058
• a: 8.6838 ± 0.0017 Å
• b: 8.8343 ± 0.0018 Å
• c: 10.114 ± 0.002 Å
• α: 80.33 ± 0.03°
• β: 72.94 ± 0.03°
• γ: 67.07 ± 0.03°
• Cell volume: 681.9 ± 0.3 ų
• Ambient diffraction temperature: 173 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: 0.0736
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No