Information card for entry 4510356

Structure parameters

• Common name: 3-Hydroxy-2-(toluene-4-sulfonylamino)-propionic acid
• Chemical name: 3-Hydroxy-2-(toluene-4-sulfonylamino)-propionic acid
• Formula: C10 H13 N O5 S
• Calculated formula: C10 H13 N O5 S
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CO)c1ccc(cc1)C
• Title of publication: A Possible Route toward Expert Systems in Supramolecular Chemistry: 2-Periodic H-Bond Patterns in Molecular Crystals
• Authors of publication: Zolotarev, Pavel N.; Arshad, Muhammad Nadeem; Asiri, Abdullah M.; Al-amshany, Zahra M.; Blatov, Vladislav A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1938
• a: 4.9709 ± 0.0002 Å
• b: 9.7703 ± 0.0005 Å
• c: 24.2865 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1179.53 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No