Information card for entry 2104051

Structure parameters

• Chemical name: N-Acetyl-L-phenylalanine methyl ester hemihydrate
• Formula: C24 H32 N2 O7
• Calculated formula: C24 H32 N2 O7
• SMILES: N([C@H](C(=O)OC)Cc1ccccc1)C(=O)C.O
• Title of publication: Pseudopolymorphism of <i>N</i>-acetyl-<small>L</small>-phenylalanine methyl ester
• Authors of publication: Janik, Alicja; Jarocha, Monika; Stadnicka, Katarzyna
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: 223 - 229
• a: 7.1582 ± 0.0001 Å
• b: 7.1582 ± 0.0001 Å
• c: 47.5286 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2435.36 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No