Information card for entry 2224126

Structure parameters

• Chemical name: 4-Chloro-1-(4-methylphenylsulfonyl)-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridine
• Formula: C14 H11 Cl N2 O2 S
• Calculated formula: C14 H11 Cl N2 O2 S
• SMILES: S(=O)(=O)(n1ccc2c(Cl)ccnc12)c1ccc(cc1)C
• Title of publication: 4-Chloro-1-(4-methylphenylsulfonyl)-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridine
• Authors of publication: Selig, Roland; Schollmeyer, Dieter; Albrecht, Wolfgang; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3018
• a: 21.7342 ± 0.0012 Å
• b: 7.6313 ± 0.0002 Å
• c: 16.4649 ± 0.0008 Å
• α: 90°
• β: 91.531 ± 0.002°
• γ: 90°
• Cell volume: 2729.9 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes