Information card for entry 2238945

Structure parameters

• Chemical name: 2-{4-Methyl-<i>N</i>-[(2,3,4,9-tetrahydro-1<i>H</i>-carbazol-3-yl)methyl]benzenesulfonamido}ethyl 4-methylbenzenesulfonate
• Formula: C29 H32 N2 O5 S2
• Calculated formula: C29 H32 N2 O5 S2
• SMILES: S(=O)(=O)(OCCN(S(=O)(=O)c1ccc(cc1)C)CC1CCc2[nH]c3c(c2C1)cccc3)c1ccc(cc1)C
• Title of publication: 2-{4-Methyl-<i>N</i>-[(2,3,4,9-tetrahydro-1<i>H</i>-carbazol-3-yl)methyl]benzenesulfonamido}ethyl 4-methylbenzenesulfonate
• Authors of publication: Göçmentürk, Mustafa; Ergün, Yavuz; Mougang-Soume, Berline; Çaylak Delibaş, Nagihan; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1797 - o1798
• a: 10.5719 ± 0.0005 Å
• b: 10.8783 ± 0.0006 Å
• c: 23.8868 ± 0.0011 Å
• α: 90°
• β: 93.507 ± 0.002°
• γ: 90°
• Cell volume: 2741.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No