Information card for entry 2237361

Structure parameters

• Chemical name: Ethyl 3-[6-(4-methoxybenzenesulfonamido)-2<i>H</i>-indazol-2-yl]propanoate monohydrate
• Formula: C19 H23 N3 O6 S
• Calculated formula: C19 H23 N3 O6 S
• SMILES: c1(ccc2c(c1)nn(c2)CCC(=O)OCC)NS(=O)(=O)c1ccc(cc1)OC.O
• Title of publication: Ethyl 3-[6-(4-methoxybenzenesulfonamido)-2<i>H</i>-indazol-2-yl]propanoate monohydrate
• Authors of publication: Abbassi, Najat; Rakib, El Mostapha; Hannioui, Abdellah; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o190 - o191
• a: 9.0248 ± 0.0003 Å
• b: 8.7602 ± 0.0003 Å
• c: 13.1792 ± 0.0004 Å
• α: 90°
• β: 101.062 ± 0.002°
• γ: 90°
• Cell volume: 1022.58 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes