Information card for entry 4131709

Structure parameters

• Common name: MH127B
• Formula: C33 H34 N2 O4 S
• Calculated formula: C33 H34 N2 O4 S
• SMILES: C(=O)([C@@](O)([C@@H](CC(=O)c1nccn1c1ccccc1)c1ccc(SC)cc1)c1ccccc1)OC1CCCCC1
• Title of publication: Visible-Light-Activated Asymmetric β-C-H Functionalization of Acceptor-Substituted Ketones with 1,2-Dicarbonyl Compounds.
• Authors of publication: Ma, Jiajia; Rosales, Anthony R.; Huang, Xiaoqiang; Harms, Klaus; Riedel, Radostan; Wiest, Olaf; Meggers, Eric
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 48
• Pages of publication: 17245 - 17248
• a: 10.3202 ± 0.0005 Å
• b: 15.5911 ± 0.0006 Å
• c: 19.1946 ± 0.0008 Å
• α: 78.028 ± 0.001°
• β: 74.768 ± 0.002°
• γ: 83.519 ± 0.002°
• Cell volume: 2909.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No