Information card for entry 2015171

Structure parameters

• Chemical name: 4-(3-methylanilino)pyridine-3-sulfonamide
• Formula: C12 H13 N3 O2 S
• Calculated formula: C12 H13 N3 O2 S
• SMILES: n1cc(c(cc1)Nc1cc(ccc1)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: 6.7621 ± 0.0009 Å
• b: 8.6521 ± 0.0013 Å
• c: 11.4715 ± 0.0018 Å
• α: 98.523 ± 0.011°
• β: 102.398 ± 0.012°
• γ: 102.991 ± 0.009°
• Cell volume: 624.97 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes