Information card for entry 2233225

Structure parameters

• Chemical name: 2,4-Di-<i>tert</i>-butyl-6-[(<i>R</i>/<i>S</i>)-1-(3,5-di-<i>tert</i>-butyl-2- hydroxyphenyl)ethyl]phenyl [(1<i>R</i>,4<i>S</i>)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1- yl]methanesulfonate
• Formula: C40 H60 O5 S
• Calculated formula: C40 H60 O5 S
• SMILES: S(=O)(=O)(Oc1c([C@@H](c2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)C)cc(cc1C(C)(C)C)C(C)(C)C)C[C@@]12C(=O)C[C@@H](CC1)C2(C)C.S(=O)(=O)(Oc1c([C@H](c2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)C)cc(cc1C(C)(C)C)C(C)(C)C)C[C@@]12C(=O)C[C@@H](CC1)C2(C)C.S(=O)(=O)(Oc1c([C@H](c2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)C)cc(cc1C(C)(C)C)C(C)(C)C)C[C@]12C(=O)C[C@H](CC1)C2(C)C.S(=O)(=O)(Oc1c([C@@H](c2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)C)cc(cc1C(C)(C)C)C(C)(C)C)C[C@]12C(=O)C[C@H](CC1)C2(C)C
• Title of publication: 2,4-Di-<i>tert</i>-butyl-6-[(<i>R</i>/<i>S</i>)-1-(3,5-di-<i>tert</i>-butyl-2-hydroxyphenyl)ethyl]phenyl [(1<i>R</i>,4<i>S</i>)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate
• Authors of publication: Wang, Cheng; Wu, Jincai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o93
• a: 18.2082 ± 0.0019 Å
• b: 10.6028 ± 0.0011 Å
• c: 20.287 ± 0.002 Å
• α: 90°
• β: 93.003 ± 0.002°
• γ: 90°
• Cell volume: 3911.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes