Information card for entry 2021302

Structure parameters

• Chemical name: 4-[1-Hydroxy-2-(methylamino)ethyl]phenol
• Formula: C9 H13 N O2
• Calculated formula: C9 H13 N O2
• SMILES: c1(ccc(cc1)[O-])[C@H](C[NH2+]C)O
• 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: 6.5581 ± 0.0015 Å
• b: 7.8144 ± 0.0018 Å
• c: 17.137 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 878.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0316
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes