Information card for entry 4025639

Structure parameters

• Formula: C20 H20 Br N O3 S
• Calculated formula: C20 H20 Br N O3 S
• SMILES: Brc1ccc(C(=O)[C@@H]2[C@@H](CN(C2)S(=O)(=O)c2ccc(C)cc2)C=C)cc1.Brc1ccc(C(=O)[C@H]2[C@H](CN(C2)S(=O)(=O)c2ccc(C)cc2)C=C)cc1
• Title of publication: Synthesis of cis-3-Acyl-4-alkenylpyrrolidines via Gold(I)-Catalyzed Cycloisomerization Reaction of (Z)-8-Aryl-5-tosyl-5-azaoct-2-en-7-yn-1-ols
• Authors of publication: Ming-Chang P. Yeh; Ming-Nan Lin; Wei-Jong Chang; Jia-Lun Liou; Ya-Fon Shih
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6031 - 6034
• a: 28.7069 ± 0.0008 Å
• b: 11.1373 ± 0.0003 Å
• c: 6.0181 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1924.09 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No