Information card for entry 2239173

Structure parameters

• Chemical name: 2-{<i>N</i>-[(2,3,4,9-Tetrahydro-1<i>H</i>-carbazol-3-yl)methyl]methylsulfonamido}ethyl methanesulfonate
• Formula: C17 H24 N2 O5 S2
• Calculated formula: C17 H24 N2 O5 S2
• SMILES: S(=O)(=O)(N(CC1CCc2[nH]c3c(c2C1)cccc3)CCOS(=O)(=O)C)C
• Title of publication: 2-{<i>N</i>-[(2,3,4,9-Tetrahydro-1<i>H</i>-carbazol-3-yl)methyl]methylsulfonamido}ethyl methanesulfonate
• 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: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o78 - o79
• a: 5.4399 ± 0.0002 Å
• b: 18.0322 ± 0.0006 Å
• c: 19.0103 ± 0.0006 Å
• α: 90°
• β: 98.973 ± 0.002°
• γ: 90°
• Cell volume: 1841.96 ± 0.11 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: 0.0321
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes