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Information card for entry 4118956
Preview
Coordinates | 4118956.cif |
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Original paper (by DOI) | HTML |
Chemical name | 11,11-Bis(p-nitrobenzoyloxymethyl)-3-methyl-13- phenylsulfonylbicyclo[7.4.0]trideca-1(13),2,8-triene |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
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