Information card for entry 2229007

Structure parameters

• Chemical name: (1<i>S</i>,4<i>S</i>)-2-(2,4-Difluorophenyl)-5-[(4-methylphenyl)sulfonyl]- 2,5-diazabicyclo[2.2.1]heptane
• Formula: C18 H18 F2 N2 O2 S
• Calculated formula: C18 H18 F2 N2 O2 S
• SMILES: Fc1c(N2[C@@H]3CN(S(=O)(=O)c4ccc(cc4)C)[C@H](C2)C3)ccc(F)c1
• Title of publication: (1<i>S</i>,4<i>S</i>)-2-(2,4-Difluorophenyl)-5-[(4-methylphenyl)sulfonyl]-2,5-diazabicyclo[2.2.1]heptane
• Authors of publication: Wu, Chunli; Zhang, Jingyu; Li, Pan; Zhang, Junxia; Wu, Jizhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o272
• a: 9.9615 ± 0.0011 Å
• b: 7.6586 ± 0.0008 Å
• c: 11.3461 ± 0.0014 Å
• α: 90°
• β: 98.979 ± 0.001°
• γ: 90°
• Cell volume: 855 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes