Information card for entry 7054151

Structure parameters

• Common name: 4-methyl-2-[({[(4-methylphenyl)sulfonyl]amino}acetyl)amino]pentanoic acid hydrate
• Chemical name: 4-methyl-2-[({[(4-methylphenyl)sulfonyl]amino}acetyl)amino]pentanoic acid hydrate
• Formula: C15 H24 N2 O6 S
• Calculated formula: C15 H24 N2 O6 S
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1ccc(cc1)C.O
• Title of publication: Molecular packings and specific-bonding patterns in sulfonamides
• Authors of publication: Blatova, Olga A.; Asiri, Abdullah M.; Al-amshany, Zahra M.; Arshad, Muhammad Nadeem; Blatov, Vladislav A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 9
• Pages of publication: 4099
• a: 10.1962 ± 0.0011 Å
• b: 5.984 ± 0.0004 Å
• c: 15.6595 ± 0.0016 Å
• α: 90°
• β: 96.232 ± 0.01°
• γ: 90°
• Cell volume: 949.8 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0661
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No