Information card for entry 2227423

Structure parameters

• Common name: butallylonal 1,4-dioxane hemisolvate
• Chemical name: 5-(1-bromoprop-2-en-1-yl)-5-<i>sec</i>-butylpyrimidine-2,4,6-trione 1,4-dioxane hemisolvate
• Formula: C13 H19 Br N2 O4
• Calculated formula: C13 H19 Br N2 O4
• SMILES: O1CCOCC1.CCC(C1(CC(=C)Br)C(=O)NC(=O)NC1=O)C
• Title of publication: Butallylonal 1,4-dioxane hemisolvate
• Authors of publication: Gelbrich, Thomas; Rossi, Denise; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2688
• a: 10.494 ± 0.002 Å
• b: 6.7679 ± 0.0008 Å
• c: 21.864 ± 0.003 Å
• α: 90°
• β: 97.294 ± 0.015°
• γ: 90°
• Cell volume: 1540.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1756
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes