Information card for entry 2235698

Structure parameters

• Chemical name: 4-(3-Phenyl-3,3a,4,5-tetrahydro-2<i>H</i>-benzo[<i>g</i>]indazol- 2-yl)benzenesulfonamide ethanol monosolvate
• Formula: C25 H27 N3 O3 S
• Calculated formula: C25 H27 N3 O3 S
• SMILES: S(=O)(=O)(N)c1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@@H]2c2ccccc2)cc1.OCC.S(=O)(=O)(N)c1ccc(N2N=C3c4ccccc4CC[C@H]3[C@H]2c2ccccc2)cc1.OCC
• Title of publication: 4-(3-Phenyl-3,3a,4,5-tetrahydro-2<i>H</i>-benzo[<i>g</i>]indazol-2-yl)benzenesulfonamide ethanol monosolvate
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Alamry, Khalid A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2258 - o2259
• a: 15.7556 ± 0.0009 Å
• b: 9.1789 ± 0.0004 Å
• c: 16.7515 ± 0.001 Å
• α: 90°
• β: 111.718 ± 0.007°
• γ: 90°
• Cell volume: 2250.6 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes