Information card for entry 2206689

Structure parameters

• Chemical name: (1S*,2S*)-(+)-2-Amino-1-[4-(methylsulfanyl)phenyl]-1,3-propanediol
• Formula: C10 H15 N O2 S
• Calculated formula: C10 H15 N O2 S
• SMILES: CSc1ccc([C@H](O)[C@@H](N)CO)cc1
• Title of publication: (1<i>S</i>*,2<i>S</i>*)-(+)-2-Amino-1-[4-(methylsulfanyl)phenyl]propane-1,3-diol
• Authors of publication: Samas, Brian; Macikenas, Dainius; Blackburn, Anthony C
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2793 - o2794
• a: 5.8044 ± 0.0009 Å
• b: 9.5929 ± 0.0015 Å
• c: 20.075 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1117.8 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes