Information card for entry 2005633

Structure parameters

• Chemical name: (1S,5R,6R,8R,10R,12R)-5,8,15,15-Tetramethyl-6-phenyl-7,9-dioxa-3-thia- 4-azatetracyclo[10.2.1.0^1,10^.0^4,8^]pentadecane 3,3-Dioxide
• Formula: C21 H29 N O4 S
• Calculated formula: C21 H29 N O4 S
• SMILES: [C@]123CS(=O)(=O)N4[C@H](C)[C@H](O[C@@]4(C)O[C@@H]1C[C@@H](CC2)C3(C)C)c1ccccc1
• Title of publication: (1<i>S</i>,5<i>R</i>,6<i>R</i>,8<i>R</i>,10<i>R</i>,12<i>R</i>)-5,8,15,15-Tetramethyl-6-phenyl-7,9-dioxa-3-thia-4-azatetracyclo[10.2.1.0^1,10^.0^4,8^]pentadecane 3,3-Dioxide
• Authors of publication: Bolte, M.; Strahringer, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2805 - 2806
• a: 9.425 ± 0.001 Å
• b: 10.904 ± 0.003 Å
• c: 20.034 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2058.9 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for all reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.0909
• Goodness-of-fit parameter for all reflections: 0.991
• Goodness-of-fit parameter for significantly intense reflections: 0.99
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No