Information card for entry 2218904

Structure parameters

• Chemical name: (2<i>R</i>)-Ethyl 2-(5-bromo-2,3-dioxoindolin-1-yl)propanoate
• Formula: C13 H12 Br N O4
• Calculated formula: C13 H12 Br N O4
• SMILES: N1(C(=O)C(=O)c2cc(Br)ccc12)[C@H](C)C(=O)OCC
• Title of publication: (2<i>R</i>)-Ethyl 2-(5-bromo-2,3-dioxoindolin-1-yl)propanoate
• Authors of publication: Kurkin, Alexander V.; Bernovskaya, Anna A.; Yurovskaya, Marina A.; Rybakov, Victor B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1448
• a: 9.739 ± 0.0013 Å
• b: 14.355 ± 0.002 Å
• c: 9.8361 ± 0.001 Å
• α: 90°
• β: 95.779 ± 0.009°
• γ: 90°
• Cell volume: 1368.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes