Information card for entry 2203532

Structure parameters

• Chemical name: N-[4-(4-methylpiperazin-1-ylsulfonyl)phenyl]acetamide hydrate
• Formula: C13 H21 N3 O4 S
• Calculated formula: C13 H21 N3 O4 S
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1ccc(NC(=O)C)cc1.O
• Title of publication: <i>N</i>-[4-(4-Methylpiperazin-1-ylsulfonyl)phenyl]acetamide monohydrate
• Authors of publication: Guo, Ming-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o736 - o737
• a: 12.851 ± 0.006 Å
• b: 11.527 ± 0.005 Å
• c: 10.677 ± 0.004 Å
• α: 90°
• β: 96.251 ± 0.007°
• γ: 90°
• Cell volume: 1572.2 ± 1.2 ų
• Cell temperature: 293 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes