Information card for entry 2237838

Structure parameters

• Common name: 6-[3-(<i>p</i>-Tolylsulfonylamino)propyl]diquinothiazine
• Chemical name: <i>N</i>-[3-(Diquino[3,2-<i>b</i>;2',3'-<i>e</i>][1,4]thiazin-6-yl)propyl]-4-methylbenzenesulfonamide
• Formula: C28 H24 N4 O2 S2
• Calculated formula: C28 H24 N4 O2 S2
• SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCN1c2nc3ccccc3cc2Sc2c1nc1ccccc1c2
• Title of publication: 6-[3-(<i>p</i>-Tolylsulfonylamino)propyl]diquinothiazine
• Authors of publication: Jeleń, Małgorzata; Shkurenko, Aleksander; Suwińska, Kinga; Pluta, Krystian; Morak-Młodawska, Beata
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o972 - o973
• a: 9.3986 ± 0.0003 Å
• b: 10.3793 ± 0.0003 Å
• c: 12.6207 ± 0.0003 Å
• α: 80.735 ± 0.002°
• β: 81.959 ± 0.002°
• γ: 77.999 ± 0.002°
• Cell volume: 1181.3 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0363
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes