Information card for entry 8103212

Structure parameters

• Formula: C12 H11 Cl N2 O4
• Calculated formula: C12 H11 Cl N2 O4
• SMILES: Clc1c(NC=C2C(=O)OC(C)(OC2=O)C)cncc1
• Title of publication: Crystal structure of 5-((4-chloropyridin-3-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione, C12H11ClN2O4
• Authors of publication: Liang Xu; Yan-Yun Yang; Bing Wang; Ting-Guo Kang; Hui Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 469
• a: 5.157 ± 0.001 Å
• b: 22.85 ± 0.005 Å
• c: 10.786 ± 0.002 Å
• α: 90°
• β: 98.59 ± 0.03°
• γ: 90°
• Cell volume: 1256.7 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0937
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No