Information card for entry 2230204

Structure parameters

• Common name: <i>N</i>-Methyl-4-(4-pivalamidophenylsulfanyl)picolinamide hemihydrate
• Chemical name: 4-{[4-(2,2-dimethylpropanamido)phenyl]sulfanyl}-<i>N</i>-methylpyridine- 2-carboxamide hemihydrate
• Formula: C36 H44 N6 O5 S2
• Calculated formula: C18 H22 N3 O2.5 S
• SMILES: CNC(=O)c1nccc(c1)Sc1ccc(cc1)NC(=O)C(C)(C)C.O
• Title of publication: <i>N</i>-Methyl-4-(4-pivalamidophenylsulfanyl)picolinamide hemihydrate
• Authors of publication: Ye, Ting-Hong; Huang, Ting-Ting; Shi, Yao-Jie; Xiong, Ying; Yu, Luo-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1098
• a: 12.7413 ± 0.0004 Å
• b: 17.5056 ± 0.0008 Å
• c: 17.1978 ± 0.0006 Å
• α: 90°
• β: 108.632 ± 0.004°
• γ: 90°
• Cell volume: 3634.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes