Information card for entry 2014313

Structure parameters

• Common name: L-tyrosine methyl ester hydrochloride methanol solvate
• Chemical name: methyl 2-ammonio-3-(4-hydroxyphenyl)propionate chloride methanol solvate
• Formula: C11 H18 Cl N O4
• Calculated formula: C11 H18 Cl N O4
• SMILES: [Cl-].Oc1ccc(C[C@H]([NH3+])C(=O)OC)cc1.OC
• Title of publication: Comparison of the methyl ester of <small>L</small>-tyrosine hydrochloride and its methanol monosolvate
• Authors of publication: Bryndal, Iwona; Jaremko, Mariusz; Jaremko, Łukasz; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o111 - o114
• a: 5.424 ± 0.002 Å
• b: 11.08 ± 0.003 Å
• c: 21.647 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1300.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No