Information card for entry 1514661

Structure parameters

• Formula: C34 H30 Br3 N O4 S
• Calculated formula: C34 H30 Br3 N O4 S
• SMILES: Brc1ccc(cc1)/C(=C1/C(=O)C[C@H]([C@@H]1c1ccc(cc1)Br)c1ccc(cc1)Br)NS(=O)(=O)c1ccc(cc1)C.CC(=O)C
• Title of publication: cis-Enals in N-heterocyclic carbene-catalyzed reactions: distinct stereoselectivity and reactivity
• Authors of publication: Chen, Xingkuan; Fang, Xinqiang; Chi, Yonggui Robin
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 2613
• a: 11.8916 ± 0.0003 Å
• b: 15.4391 ± 0.0004 Å
• c: 17.7101 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3251.5 ± 0.15 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.0997
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No