Information card for entry 1502278

Structure parameters

• Formula: C18 H17 Br N3 O5
• Calculated formula: C18 H17 Br N3 O5
• SMILES: C1(C(C(=C(N1C=O)N)C#N)c1c(cccc1)Br)(C(=O)OCC)C(=O)OCC
• Title of publication: Highly enantioslective synthesis of multisubstituted polyfunctional dihydropyrrole via an organocatalytic tandem Michael/cyclization sequence.
• Authors of publication: Zhang, Gen; Zhang, Yaohu; Jiang, Xianxing; Yan, Wenjin; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 3806 - 3809
• a: 10.36 ± 0.03 Å
• b: 14.78 ± 0.04 Å
• c: 13.66 ± 0.04 Å
• α: 90°
• β: 102.5 ± 0.03°
• γ: 90°
• Cell volume: 2042 ± 10 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1381
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No