Information card for entry 1503435

Structure parameters

• Formula: C17 H19 Br N2 O5
• Calculated formula: C17 H19 Br N2 O5
• SMILES: Brc1ccc(C2N(N(C(=O)C=2)C(=O)OC(C)C)C(=O)OC(C)C)cc1
• Title of publication: N-heterocyclic carbene catalyzed transformations of 3-halopropenals to the equivalents of beta-acylvinyl anions.
• Authors of publication: Wu, Yihua; Yao, Weijun; Pan, Lianjie; Zhang, Yiping; Ma, Cheng
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 640 - 643
• a: 9.5516 ± 0.0006 Å
• b: 9.9896 ± 0.0005 Å
• c: 10.7976 ± 0.0007 Å
• α: 97.369 ± 0.002°
• β: 101.399 ± 0.002°
• γ: 107.244 ± 0.002°
• Cell volume: 945.15 ± 0.1 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0899
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No