Information card for entry 2236451

Structure parameters

• Chemical name: <i>N</i>-[4-(Azetidin-1-ylsulfonyl)phenyl]-<i>N</i>-(2,4-difluorobenzyl) acetamide
• Formula: C18 H18 F2 N2 O3 S
• Calculated formula: C18 H18 F2 N2 O3 S
• SMILES: c1(c(ccc(c1)F)CN(c1ccc(cc1)S(=O)(=O)N1CCC1)C(=O)C)F
• Title of publication: <i>N</i>-[4-(Azetidin-1-ylsulfonyl)phenyl]-<i>N</i>-(2,4-difluorobenzyl)acetamide
• Authors of publication: Lin, Jian-Mei; Li, Jia-Wen; Lv, Jing-Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2929
• a: 8.7793 ± 0.0015 Å
• b: 8.4442 ± 0.0015 Å
• c: 23.81 ± 0.004 Å
• α: 90°
• β: 97.312 ± 0.006°
• γ: 90°
• Cell volume: 1750.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes