Information card for entry 4118956

Structure parameters

• Chemical name: 11,11-Bis(p-nitrobenzoyloxymethyl)-3-methyl-13- phenylsulfonylbicyclo[7.4.0]trideca-1(13),2,8-triene
• Formula: C36 H34 N2 O10 S
• Calculated formula: C36 H34 N2 O10 S
• SMILES: S(=O)(=O)(c1ccccc1)C1=C2C(=CCCCCC(=C2)C)CC(COC(=O)c2ccc(N(=O)=O)cc2)(C1)COC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Csp3-Csp3 and Csp3-H Bond Activation of 1,1-Disubstituted Cyclopentane
• Authors of publication: Chisato Mukai; Yuu Ohta; Yuki Oura; Yasuaki Kawaguchi; Fuyuhiko Inagaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19580 - 19583
• a: 6.523 ± 0.003 Å
• b: 18.23 ± 0.008 Å
• c: 28.472 ± 0.011 Å
• α: 90°
• β: 95.491 ± 0.01°
• γ: 90°
• Cell volume: 3370 ± 3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.2457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No