Information card for entry 2239234

Structure parameters

• Chemical name: <i>tert</i>-Butyl 2-{[5-(4-cyanophenyl)pyridin-3-yl]sulfonyl}acetate
• Formula: C18 H18 N2 O4 S
• Calculated formula: C18 H18 N2 O4 S
• SMILES: N#Cc1ccc(cc1)c1cncc(c1)S(=O)(=O)CC(=O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 2-{[5-(4-cyanophenyl)pyridin-3-yl]sulfonyl}acetate
• Authors of publication: Devarajegowda, H. C.; Palakshamurthy, B. S.; Manojkumar, K. E.; Sreenivasa, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o415
• a: 17.3871 ± 0.0007 Å
• b: 12.5318 ± 0.0005 Å
• c: 8.4297 ± 0.0003 Å
• α: 90°
• β: 99.103 ± 0.002°
• γ: 90°
• Cell volume: 1813.63 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes