Information card for entry 4105173

Structure parameters

• Formula: C20 H21 Br N2 S
• Calculated formula: C20 H21 Br N2 S
• SMILES: Brc1cc([C@@H]2NC(=S)N(Cc3ccccc3)C(=C)C2(C)C)ccc1
• Title of publication: Highly Enantioselective Organocatalytic Biginelli and Biginelli-Like Condensations: Reversal of the Stereochemistry by Tuning the 3,3'-Disubstituents of Phosphoric Acids
• Authors of publication: Nan Li; Xiao-Hua Chen; Jin Song; Shi-Wei Luo; Wu Fan; Liu-Zhu Gong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15301 - 15310
• a: 12.782 ± 0.005 Å
• b: 11.75 ± 0.005 Å
• c: 13.392 ± 0.005 Å
• α: 90 ± 0.005°
• β: 98.644 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1988.5 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No