Information card for entry 2237124

Structure parameters

• Chemical name: 2,2-Dimethyl-5-(2-nitrobenzylidene)-1,3-dioxane-4,6-dione
• Formula: C13 H11 N O6
• Calculated formula: C13 H11 N O6
• SMILES: O=N(=O)c1c(cccc1)C=C1C(=O)OC(OC1=O)(C)C
• Title of publication: 2,2-Dimethyl-5-(2-nitrobenzylidene)-1,3-dioxane-4,6-dione
• Authors of publication: García-Álvarez, Fernando; Romero, Nancy; Lobato-García, Carlos E.; Terán, Joel L.; Mendoza, Angel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o50
• a: 10.024 ± 0.0004 Å
• b: 10.483 ± 0.0005 Å
• c: 12.4076 ± 0.0005 Å
• α: 105.385 ± 0.004°
• β: 94.669 ± 0.003°
• γ: 93.096 ± 0.003°
• Cell volume: 1249.03 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes