Information card for entry 2236269

Structure parameters

• Chemical name: <i>N</i>-Acetyl-5-chloro-3-nitro-<i>L</i>-tyrosine ethyl ester
• Formula: C13 H15 Cl N2 O6
• Calculated formula: C13 H15 Cl N2 O6
• SMILES: Clc1c(O)c(N(=O)=O)cc(c1)C[C@H](NC(=O)C)C(=O)OCC
• Title of publication: <i>N</i>-Acetyl-5-chloro-3-nitro-<small>L</small>-tyrosine ethyl ester
• Authors of publication: Mutahi, Teresa T.; Edagwa, Benson J.; Fronczek, Frank R.; Uppu, Rao M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2810 - o2811
• a: 5.1513 ± 0.0004 Å
• b: 10.6761 ± 0.0009 Å
• c: 13.2849 ± 0.0008 Å
• α: 90°
• β: 93.689 ± 0.004°
• γ: 90°
• Cell volume: 729.1 ± 0.09 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes