Information card for entry 2236936

Structure parameters

• Chemical name: 4-[3-(4-Methylpiperidin-1-yl)propanamido]benzenesulfonamide monohydrate
• Formula: C15 H25 N3 O4 S
• Calculated formula: C15 H25 N3 O4 S
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)CCN2CCC(CC2)C)cc1.O
• Title of publication: 4-[3-(4-Methylpiperidin-1-yl)propanamido]benzenesulfonamide monohydrate
• Authors of publication: Türkmen, Hasan; Yalçın, Şerife Pınar; Durgun, Mustafa; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3481
• a: 11.32 ± 0.0003 Å
• b: 7.4068 ± 0.0003 Å
• c: 20.7937 ± 0.0008 Å
• α: 90°
• β: 96.787 ± 0.002°
• γ: 90°
• Cell volume: 1731.23 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.1183
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes