Information card for entry 2231659

Structure parameters

• Chemical name: Ethyl <i>N</i>-[4-(3-methyl-4,5-dihydrobenzo[<i>g</i>]indazol- 1-yl}phenylsulfonyl]thiocarbamate ethanol monosolvate
• Formula: C23 H27 N3 O4 S2
• Calculated formula: C23 H27 N3 O4 S2
• SMILES: S(=O)(=O)(NC(=S)OCC)c1ccc(n2nc(C)c3CCc4ccccc4c23)cc1.OCC
• Title of publication: Ethyl <i>N</i>-[4-(3-methyl-4,5-dihydrobenzo[<i>g</i>]indazol-1-yl)phenylsulfonyl]thiocarbamate ethanol monosolvate
• Authors of publication: Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2450
• a: 22.673 ± 0.002 Å
• b: 12.5563 ± 0.0008 Å
• c: 17.3831 ± 0.0017 Å
• α: 90°
• β: 110.41 ± 0.011°
• γ: 90°
• Cell volume: 4638.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1793
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1839
• Weighted residual factors for all reflections included in the refinement: 0.2609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes