Information card for entry 1555585

Structure parameters

• Formula: C15 H23 N O2 S
• Calculated formula: C15 H23 N O2 S
• SMILES: S(=O)(=O)(NC[C@@H](C(/C=C/C)(C)C)c1ccccc1)C
• Title of publication: Enantioselective Intermolecular C-H Functionalization of Allylic and Benzylic sp(3) C-H Bonds Using N-Sulfonyl-1,2,3-triazoles.
• Authors of publication: Kubiak, 2nd, Robert W; Mighion, Jeffrey D.; Wilkerson-Hill, Sidney M; Alford, Joshua S.; Yoshidomi, Tetsushi; Davies, Huw M. L.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 3118 - 3121
• a: 6.5067 ± 0.0004 Å
• b: 10.2546 ± 0.0007 Å
• c: 22.3875 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1493.77 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No