Information card for entry 2209042

Structure parameters

• Chemical name: 5-(Tolyl-4-sulfonyl)-3-oxa-5-azatricyclo[5.2.1.0^4,8^]decane
• Formula: C15 H19 N O3 S
• Calculated formula: C15 H19 N O3 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1C[C@H]2C[C@@H]3C[C@H]2[C@H]1OC3.c1(ccc(C)cc1)S(=O)(=O)N1C[C@@H]2C[C@H]3C[C@@H]2[C@@H]1OC3
• Title of publication: 5-(<i>p</i>-Tolylsulfonyl)-3-oxa-5-azatricyclo[5.2.1.0^4,8^]decane
• Authors of publication: Arıcı, Cengiz; Ülkü, Dinçer; Kanıskan, H. Ümit; Doğan, Özdemir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1923 - o1924
• a: 6.0285 ± 0.0012 Å
• b: 16.4319 ± 0.0011 Å
• c: 14.7046 ± 0.0014 Å
• α: 90°
• β: 99.258 ± 0.003°
• γ: 90°
• Cell volume: 1437.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes