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Information card for entry 4118957
Preview
Coordinates | 4118957.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Bis-1H-indole-2-yl-2-phenylsulfonyl-3-spiro[2.4]hept-1-yl 5-methylenecyclohexane-3-ene dicarboxate |
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Formula | C42 H41 N3 O6 S |
Calculated formula | C42 H41 N3 O6 S |
SMILES | S(=O)(=O)(C1=C(C2CC32CCCC3)C(=C)CC(C1)(COC(=O)c1[nH]c2ccccc2c1)COC(=O)c1[nH]c2c(c1)cccc2)c1ccccc1.N#CC |
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 | 8.2318 ± 0.0004 Å |
b | 14.4872 ± 0.0007 Å |
c | 16.7957 ± 0.0007 Å |
α | 114.665 ± 0.003° |
β | 90.07 ± 0.002° |
γ | 95.4728 ± 0.0014° |
Cell volume | 1810.08 ± 0.15 Å3 |
Cell temperature | 103 K |
Ambient diffraction temperature | 103 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for significantly intense reflections | 0.0656 |
Weighted residual factors for all reflections included in the refinement | 0.215 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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