Information card for entry 2234757

Structure parameters

• Chemical name: 3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-aminium chloride
• Formula: C10 H14 Cl N O4
• Calculated formula: C10 H14 Cl N O4
• SMILES: Oc1ccc(cc1O)C[C@H]([NH3+])C(=O)OC.[Cl-]
• Title of publication: 3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-aminium chloride
• Authors of publication: Hou, Ze-Feng; Feng, Juan; Liu, Jing-Tian; Zhen, Xiao-Li; han, Jian-Rong han
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1516
• a: 4.9969 ± 0.0015 Å
• b: 14.498 ± 0.004 Å
• c: 16.109 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1167 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes