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Information card for entry 4122127
Preview
Coordinates | 4122127.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H29 Br N2 O4.5 |
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Calculated formula | C36 H25 Br N2 O4 |
SMILES | Brc1ccc(C[C@H]2N(c3c(N(C2=O)C(=O)c2ccccc2)ccc(c3)C(=O)c2ccccc2)C(=O)c2ccccc2)cc1 |
Title of publication | Catalytic, enantioselective bifunctional inverse electron demand hetero-Diels-Alder reactions of ketene enolates and o-benzoquinone diimides. |
Authors of publication | Abraham, Ciby J.; Paull, Daniel H.; Scerba, Michael T.; Grebinski, James W.; Lectka, Thomas |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2006 |
Journal volume | 128 |
Journal issue | 41 |
Pages of publication | 13370 - 13371 |
a | 15.1342 ± 0.0019 Å |
b | 10.6675 ± 0.0015 Å |
c | 19.582 ± 0.002 Å |
α | 90° |
β | 101.9 ± 0.01° |
γ | 90° |
Cell volume | 3093.5 ± 0.7 Å3 |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0858 |
Residual factor for significantly intense reflections | 0.048 |
Weighted residual factors for significantly intense reflections | 0.1003 |
Weighted residual factors for all reflections included in the refinement | 0.1069 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
Diffraction radiation wavelength | 0.71073 Å |
Duplicate of | 4110978 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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