Information card for entry 2213887

Structure parameters

• Chemical name: [3-Amino-5-(3,5-dimethylanilino)-4-phenylsulfonyl-2-thienyl]phenylmethanone
• Formula: C25 H22 N2 O3 S2
• Calculated formula: C25 H22 N2 O3 S2
• SMILES: s1c(Nc2cc(cc(c2)C)C)c(S(=O)(=O)c2ccccc2)c(N)c1C(=O)c1ccccc1
• Title of publication: [3-Amino-5-(3,5-dimethylanilino)-4-phenylsulfonyl-2-thienyl]phenylmethanone
• Authors of publication: Konovalova, Irina S.; Baumer, Vyacheslav N.; Shishkin, Oleg V.; Vlasenko, Yu. D.; Parkhomenko, O. O.; Kovalenko, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3011 - o3011
• a: 10.497 ± 0.003 Å
• b: 11.451 ± 0.003 Å
• c: 11.863 ± 0.003 Å
• α: 65.65 ± 0.02°
• β: 69.654 ± 0.019°
• γ: 70.18 ± 0.02°
• Cell volume: 1185.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes