Information card for entry 2216721

Structure parameters

• Chemical name: (-)-(1<i>S</i>,4<i>S</i>,6<i>R</i>,8<i>R</i>)-[11,11-Dimethyl-5-(4-\ tolylsulfonyl)-3-oxa-5-azatricyclo[6.2.1.0^1,6^]undec-4-yl](phenyl)methanone
• Formula: C25 H29 N O4 S
• Calculated formula: C25 H29 N O4 S
• SMILES: [C@]123CO[C@H](N([C@@H]1C[C@@H](CC2)C3(C)C)S(=O)(=O)c1ccc(cc1)C)C(=O)c1ccccc1
• Title of publication: ({-})-(1<i>S</i>,4<i>S</i>,6<i>R</i>,8<i>R</i>)-[11,11-Dimethyl-5-(4-tolylsulfonyl)-3-oxa-5-azatricyclo[6.2.1.0^1,6^]undec-4-yl](phenyl)methanone
• Authors of publication: Kwang-Youn Ko; Hoseop Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4712 - o4712
• a: 6.60966 ± 0.00014 Å
• b: 17.0902 ± 0.0004 Å
• c: 20.1206 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2272.83 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes