Information card for entry 2015172

Structure parameters

• Chemical name: 4-(4-methylanilino)pyridine-3-sulfonamide
• Formula: C12 H13 N3 O2 S
• Calculated formula: C12 H13 N3 O2 S
• SMILES: n1cc(c(cc1)Nc1ccc(cc1)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: 10.773 ± 0.0019 Å
• b: 9.271 ± 0.004 Å
• c: 12.5769 ± 0.0016 Å
• α: 90°
• β: 95.71 ± 0.02°
• γ: 90°
• Cell volume: 1249.9 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes