Information card for entry 2206235

Structure parameters

• Chemical name: (S)-N-(1-Benzyl-2-hydroxy-ethyl)phthalamic acid
• Formula: C17 H17 N O4
• Calculated formula: C17 H17 N O4
• SMILES: OC[C@@H](NC(=O)c1ccccc1C(=O)O)Cc1ccccc1
• Title of publication: (<i>S</i>)-<i>N</i>-(1-Benzyl-2-hydroxyethyl)phthalamic acid
• Authors of publication: McCormac, Paul B.; Pratt, Albert C.; Long, Conor; Howie, R. Alan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2047 - o2049
• a: 9.569 ± 0.007 Å
• b: 10.723 ± 0.006 Å
• c: 15.416 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1581.8 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2404
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes