Information card for entry 2207453

Structure parameters

• Chemical name: 5-[(2-Bromophenylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C13 H12 Br N O4
• Calculated formula: C13 H12 Br N O4
• SMILES: Brc1ccccc1NC=C1C(=O)OC(OC1=O)(C)C
• Title of publication: 5-[(2-Bromophenylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: Silva, Luiz Everson da; Joussef, Antonio Carlos; Nunes, Ricardo José; Andrighetti-Fröhner, Carla Regina; Bortoluzzi, Adailton José
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4252 - o4253
• a: 6.96 ± 0.005 Å
• b: 9.298 ± 0.005 Å
• c: 10.424 ± 0.005 Å
• α: 95.57 ± 0.005°
• β: 101.043 ± 0.005°
• γ: 99.508 ± 0.005°
• Cell volume: 647.2 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes