Information card for entry 2240813

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Dimethyl-2-[(4-methylbenzyl)sulfonyl]ethanamine
• Formula: C12 H19 N O2 S
• Calculated formula: C12 H19 N O2 S
• Title of publication: Crystal structure of <i>N</i>,<i>N</i>-dimethyl-2-[(4-methylbenzyl)sulfonyl]ethanamine
• Authors of publication: Kennedy, Alan R.; Khalaf, Abedawn I.; Scott, Fraser J.; Suckling, Colin J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 757 - 759
• a: 5.3642 ± 0.0003 Å
• b: 10.3773 ± 0.0006 Å
• c: 12.1784 ± 0.0007 Å
• α: 99.572 ± 0.005°
• β: 95.498 ± 0.005°
• γ: 104.645 ± 0.005°
• Cell volume: 639.98 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0449
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes