Information card for entry 1555576

Structure parameters

• Formula: C27 H24 N2 O2 S
• Calculated formula: C27 H24 N2 O2 S
• SMILES: S(=O)(=O)(N1[C@@H](CCc2ccc(nc12)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Ruthenium-Catalyzed Enantioselective Hydrogenation of 1,8-Naphthyridine Derivatives.
• Authors of publication: Ma, Wenpeng; Chen, Fei; Liu, Youran; He, Yan-Mei; Fan, Qing-Hua
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2730 - 2733
• a: 10.581 ± 0.003 Å
• b: 9.532 ± 0.003 Å
• c: 11.106 ± 0.003 Å
• α: 90°
• β: 90.577 ± 0.003°
• γ: 90°
• Cell volume: 1120.1 ± 0.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No