Information card for entry 1546229

Structure parameters

• Formula: C27 H27 N O3 S
• Calculated formula: C27 H27 N O3 S
• SMILES: S(=O)(=O)(N(C1=C(CCC1CC(=O)c1ccccc1)c1ccccc1)C)c1ccc(cc1)C
• Title of publication: Regioselective Functionalization of Enamides at the α-Carbon via Unsymmetrical 2-Amidoallyl Cations.
• Authors of publication: Saputra, Mirza A.; Dange, Nitin S.; Cleveland, Alexander H.; Malone, Joshua A.; Fronczek, Frank R.; Kartika, Rendy
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2414 - 2417
• a: 12.3798 ± 0.0008 Å
• b: 23.4215 ± 0.0016 Å
• c: 8.3687 ± 0.0006 Å
• α: 90°
• β: 109.349 ± 0.002°
• γ: 90°
• Cell volume: 2289.5 ± 0.3 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0502
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No