Information card for entry 2243301

Structure parameters

• Common name: <i>N</i>,<i>N</i>-(Butane-1,4-diyl)-4-methylbenzenesulfonamide
• Chemical name: 1-[(4-Methylbenzene)sulfonyl]pyrrolidine
• Formula: C11 H15 N O2 S
• Calculated formula: C11 H15 N O2 S
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(cc1)C
• Title of publication: Crystal structure of 1-[(4-methylbenzene)sulfonyl]pyrrolidine
• Authors of publication: Stenfors, Brock A.; Staples, Richard J.; Biros, Shannon M.; Ngassa, Felix N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 452 - 455
• a: 7.5347 ± 0.0001 Å
• b: 8.2581 ± 0.0001 Å
• c: 9.6157 ± 0.0001 Å
• α: 77.876 ± 0.001°
• β: 86.132 ± 0.001°
• γ: 69.682 ± 0.001°
• Cell volume: 548.56 ± 0.012 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.99 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes