Information card for entry 1546225

Structure parameters

• Formula: C29 H38 N2 O2 S
• Calculated formula: C29 H38 N2 O2 S
• SMILES: S(=O)(=O)(N(C1=C(CCC1c1c[nH]c2c1cccc2)CCCCCCCC)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: 19.884 ± 0.002 Å
• b: 8.5199 ± 0.0008 Å
• c: 15.7656 ± 0.0016 Å
• α: 90°
• β: 99.117 ± 0.007°
• γ: 90°
• Cell volume: 2637.1 ± 0.5 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.0823
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No