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Information card for entry 4114290
Preview
Coordinates | 4114290.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H32 Cu N2 O6 |
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Calculated formula | C27 H29 Cu N2 O6.5 |
SMILES | [Cu]1([N]2[C@H]3[C@@H](OC=2C(C2=[N]1[C@H]1[C@@H](O2)Cc2ccccc12)(C)C)Cc1c3cccc1)(OC(=O)C)OC(=O)C.O |
Title of publication | A New Copper Acetate-Bis(oxazoline)-Catalyzed, Enantioselective Henry Reaction |
Authors of publication | David A. Evans; Daniel Seidel; Magnus Rueping; Hon Wai Lam; Jared T. Shaw; C. Wade Downey |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2003 |
Journal volume | 125 |
Pages of publication | 12692 - 12693 |
a | 23.625 ± 0.004 Å |
b | 10.4889 ± 0.0015 Å |
c | 10.5495 ± 0.0015 Å |
α | 90° |
β | 101.302 ± 0.005° |
γ | 90° |
Cell volume | 2563.5 ± 0.7 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 5 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.04 |
Residual factor for significantly intense reflections | 0.0336 |
Weighted residual factors for significantly intense reflections | 0.0785 |
Weighted residual factors for all reflections included in the refinement | 0.0808 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.938 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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