Information card for entry 4105172

Structure parameters

• Formula: C19 H20 N2 O S
• Calculated formula: C19 H20 N2 O S
• SMILES: S=C1N(C2=C(CCCC2)[C@@H](N1)c1occc1)Cc1ccccc1
• 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: 16.996 ± 0.005 Å
• b: 12.515 ± 0.005 Å
• c: 16.344 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.107 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3423 ± 2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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: 0.0436
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No