Information card for entry 2016181

Structure parameters

• Chemical name: N-Acetyl-L-tyrosine methyl ester monohydrate
• Formula: C12 H17 N O5
• Calculated formula: C12 H17 N O5
• SMILES: N([C@H](C(=O)OC)Cc1ccc(cc1)O)C(=O)C.O
• Title of publication: <i>N</i>-Acetyl-<small>L</small>-tyrosine methyl ester monohydrate at 293 and 123K
• Authors of publication: Janik, Alicja; Chyra, Anna; Stadnicka, Katarzyna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o572 - o575
• a: 7.1118 ± 0.0002 Å
• b: 12.9364 ± 0.0003 Å
• c: 14.1538 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1302.17 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes