Information card for entry 4025633

Structure parameters

• Formula: C27 H22 Br2 N4 O5
• Calculated formula: C27 H22 Br2 N4 O5
• SMILES: Brc1ccc(cc1)C(=O)C1=CCCC[C@H]1C/C(=N\Nc1c(N(=O)=O)cc(N(=O)=O)cc1)c1ccc(Br)cc1
• Title of publication: Development of a Cysteine-Catalyzed Enantioselective Rauhut-Currier Reaction
• Authors of publication: Carrie E. Aroyan; Alpay Dermenci; Scott J. Miller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5784 - 5796
• a: 7.3503 ± 0.0015 Å
• b: 11.878 ± 0.002 Å
• c: 33.132 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2892.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No