Information card for entry 2236128

Structure parameters

• Chemical name: <i>N</i>-[(3<i>RS</i>,4<i>SR</i>)-1-Benzyl-4-methylpiperidin-3-yl]-1-(4- methylphenylsulfonyl)-5-nitro-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridin-4-amine
• Formula: C27 H29 N5 O4 S
• Calculated formula: C27 H29 N5 O4 S
• SMILES: n1(ccc2c(c(cnc12)N(=O)=O)N[C@@H]1CN(CC[C@H]1C)Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C.n1(ccc2c(c(cnc12)N(=O)=O)N[C@H]1CN(CC[C@@H]1C)Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: <i>N</i>-[(3<i>RS</i>,4<i>SR</i>)-1-Benzyl-4-methylpiperidin-3-yl]-1-(4-methylphenylsulfonyl)-5-nitro-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridin-4-amine
• Authors of publication: Pfaffenrot, Ellen; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3000
• a: 29.5164 ± 0.0012 Å
• b: 9.1388 ± 0.0002 Å
• c: 23.3008 ± 0.0009 Å
• α: 90°
• β: 124.803 ± 0.003°
• γ: 90°
• Cell volume: 5161 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes