Information card for entry 2021301

Structure parameters

• Chemical name: 4-[1-Hydroxy-2-(methylamino)ethyl]phenol
• Formula: C9 H13 N O2
• Calculated formula: C9 H13 N O2
• SMILES: Oc1ccc(cc1)C(O)CNC
• Title of publication: Crystal structures of racemic and enantiopure synephrine correlated with physicochemical properties from IR spectroscopy and thermal analysis
• Authors of publication: Fujii, Isao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 8.768 ± 0.003 Å
• b: 11.935 ± 0.004 Å
• c: 9.001 ± 0.003 Å
• α: 90°
• β: 113.623 ± 0.009°
• γ: 90°
• Cell volume: 863 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes