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Information card for entry 7104900
Preview
Coordinates | 7104900.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H16 Cl2 Cu N2 O2 S |
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Calculated formula | C17 H16 Cl2 Cu N2 O2 S |
SMILES | [Cu]1(Cl)([N](=S(c2c(OC)cccc2)(=O)C)c2cccc3ccc[n]1c23)Cl |
Title of publication | A new class of C1-symmetric monosulfoximine ligands for enantioselective hetero Diels‒Alder reactions |
Authors of publication | Bolm, Carsten; Verrucci, Marinella; Simic, Oliver; Cozzi, Pier Giorgio; Raabe, Gerhard; Okamura, Hiroaki |
Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
Year of publication | 2003 |
Journal issue | 22 |
Pages of publication | 2826 - 2827 |
a | 9.2118 ± 0.0007 Å |
b | 9.2989 ± 0.0007 Å |
c | 22.5174 ± 0.0018 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1928.8 ± 0.3 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 7 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.021 |
Residual factor for significantly intense reflections | 0.021 |
Weighted residual factors for all reflections | 0.022 |
Weighted residual factors for all reflections included in the refinement | 0.022 |
Goodness-of-fit parameter for all reflections | 2.387 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.404 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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