Information card for entry 1501874

Structure parameters

• Formula: C21 H19 N O3 S
• Calculated formula: C21 H19 N O3 S
• SMILES: S(=O)(=O)(C(=C(N)\c1ccc(OC)cc1)\c1ccccc1)c1ccccc1
• Title of publication: Rhodium(I)-catalyzed addition of arylboronic acids to (benzyl-/arylsulfonyl)acetonitriles: efficient synthesis of (Z)-β-sulfonylvinylamines and β-keto sulfones.
• Authors of publication: Tsui, Gavin Chit; Glenadel, Quentin; Lau, Chan; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 208 - 211
• a: 9.6221 ± 0.0003 Å
• b: 8.9558 ± 0.0004 Å
• c: 21.2803 ± 0.001 Å
• α: 90°
• β: 100.385 ± 0.003°
• γ: 90°
• Cell volume: 1803.76 ± 0.13 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.144
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No