Information card for entry 1546227

Structure parameters

• Formula: C25 H31 N O3 S
• Calculated formula: C25 H31 N O3 S
• SMILES: S(=O)(=O)(N(C1=C(CCC1OC1CCCCC1)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: 9.2471 ± 0.0009 Å
• b: 10.0565 ± 0.0009 Å
• c: 12.1074 ± 0.0011 Å
• α: 83.941 ± 0.005°
• β: 76.636 ± 0.005°
• γ: 83.733 ± 0.005°
• Cell volume: 1085.11 ± 0.18 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No