Information card for entry 4027200

Structure parameters

• Formula: C23 H24 N2 O2 S
• Calculated formula: C23 H24 N2 O2 S
• SMILES: N1[C@H](CN(c2ccccc12)S(=O)(=O)c1ccc(cc1)C)CCc1ccccc1
• Title of publication: General Asymmetric Hydrogenation of 2-Alkyl- and 2-Aryl-Substituted Quinoxaline Derivatives Catalyzed by Iridium-Difluorphos: Unusual Halide Effect and Synthetic Application
• Authors of publication: Damien Cartigny; Farouk Berhal; Takuto Nagano; Phannarath Phansavath; Tahar Ayad; Jean-Pierre Genêt; Takashi Ohshima; Kazushi Mashima; Virginie Ratovelomanana-Vidal
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4544 - 4556
• a: 8.413 ± 0.004 Å
• b: 11.5095 ± 0.0013 Å
• c: 21.036 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2036.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No