Information card for entry 4027364

Structure parameters

• Formula: C29 H22 Br2 N2 O5
• Calculated formula: C29 H22 Br2 N2 O5
• SMILES: Brc1ccc(cc1)C1=NO[C@@](C1)(C(=O)OC)[C@@H](c1ccccc1)C1=C(C(=O)N(C1=O)c1ccc(Br)cc1)C
• Title of publication: Direct Asymmetric Allylic Alkenylation of N-Itaconimides with Morita-Baylis-Hillman Carbonates
• Authors of publication: Wenguo Yang; Davin Tan; Lixin Li; Zhiqiang Han; Lin Yan; Kuo-Wei Huang; Choon-Hong Tan; Zhiyong Jiang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6600 - 6607
• a: 29.1512 ± 0.0011 Å
• b: 10.2639 ± 0.0007 Å
• c: 8.9612 ± 0.0004 Å
• α: 90°
• β: 96.206 ± 0.004°
• γ: 90°
• Cell volume: 2665.5 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No