Information card for entry 4027251

Structure parameters

• Formula: C9 H11 N O3 S
• Calculated formula: C9 H11 N O3 S
• SMILES: O1S(=O)(=O)N[C@H]([C@H]1c1ccccc1)C
• Title of publication: Stereoselective Synthesis of Norephedrine and Norpseudoephedrine by Using Asymmetric Transfer Hydrogenation Accompanied by Dynamic Kinetic Resolution
• Authors of publication: Hyeon-Kyu Lee; Soyeong Kang; Eun Bok Choi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5454 - 5460
• a: 6.6397 ± 0.0001 Å
• b: 9.9763 ± 0.0002 Å
• c: 7.518 ± 0.0002 Å
• α: 90°
• β: 92.753 ± 0.001°
• γ: 90°
• Cell volume: 497.415 ± 0.018 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No