Information card for entry 2015170

Structure parameters

• Chemical name: 4-(2-methylanilino)pyridine-3-sulfonamide
• Formula: C12 H13 N3 O2 S
• Calculated formula: C12 H13 N3 O2 S
• SMILES: n1cc(c(cc1)Nc1c(cccc1)C)S(=O)(=O)N
• Title of publication: Supramolecular structures of three isomeric 4-(methylphenylamino)pyridine-3-sulfonamides
• Authors of publication: Košutić Hulita, Nada; Danilovski, Aleksandar; Filić, Darko; Marinković, Marina; Meštrović, Ernest; Dumić, Miljenko
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o648 - o651
• a: 8.5118 ± 0.0007 Å
• b: 7.2369 ± 0.0013 Å
• c: 21.181 ± 0.005 Å
• α: 90°
• β: 96.714 ± 0.015°
• γ: 90°
• Cell volume: 1295.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes