Information card for entry 2207482

Structure parameters

• Chemical name: (3S,4S)-4-Amino-5-phenylpentane-1,3-diol
• Formula: C11 H17 N O2
• Calculated formula: C11 H17 N O2
• SMILES: N[C@H]([C@@H](O)CCO)Cc1ccccc1
• Title of publication: (3<i>S</i>,4<i>S</i>)-4-Amino-5-phenylpentane-1,3-diol
• Authors of publication: Tan, Bin; Fang, Hua; Huang, Rong-Bin; Wei, Zan-Bin; Jin, Li-Ren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4382 - o4383
• a: 7.96 ± 0.003 Å
• b: 5.4531 ± 0.0017 Å
• c: 12.142 ± 0.004 Å
• α: 90°
• β: 95.379 ± 0.006°
• γ: 90°
• Cell volume: 524.7 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes