Information card for entry 2300451

Structure parameters

• Common name: tolbutamide IL
• Chemical name: N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide
• Formula: C12 H18 N2 O3 S
• Calculated formula: C12 H18 N2 O3 S
• SMILES: S(=O)(=O)(NC(=O)NCCCC)c1ccc(cc1)C
• Title of publication: Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods
• Authors of publication: Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2014
• Journal volume: 47
• Journal issue: 2
• Pages of publication: 659 - 667
• a: 20.31875 ± 0.00069 Å
• b: 7.84999 ± 0.00012 Å
• c: 9.10539 ± 0.00042 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1452.33 ± 0.09 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor R(I) for significantly intense reflections: 0.054
• Goodness-of-fit parameter for all reflections: 2.88
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No