Information card for entry 2002916

Structure parameters

• Chemical name: N-Acetyl-L-tyrosine Ethyl Ester Monohydrate
• Formula: C13 H19 N O5
• Calculated formula: C13 H19 N O5
• SMILES: O=C(OCC)[C@H](NC(=O)C)Cc1ccc(O)cc1.O
• Title of publication: Charge density study of <i>N</i>-acetyl-<small>L</small>-tyrosine ethyl ester monohydrate derived from CCD area detector data
• Authors of publication: Slimane Dahaoui; Christian Jelsch; Judith A. K. Howard; Claude Lecomte
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 226 - 230
• a: 7.3827 ± 0.0002 Å
• b: 13.1421 ± 0.0004 Å
• c: 14.515 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1408.31 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.0874
• Goodness-of-fit parameter for all reflections: 1.103
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes