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Information card for entry 7108656
Preview
Coordinates | 7108656.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H16 N2 O3 |
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Calculated formula | C18 H16 N2 O3 |
SMILES | c1ccccc1CN1C(=O)CC/C(=C\n2ccccc2=O)C1=O |
Title of publication | Synthesis and asymmetric hydrogenation of (3E)-1-benzyl-3-[(2-oxopyridin-1(2H)-yl)methylidene]piperidine-2,6-dione |
Authors of publication | Alexander A. Bisset; Akira Shiibashi; Jasmine L. Desmond; Allan Dishington; Teyrnon Jones; Guy J. Clarkson; Takao Ikariya; Martin Wills |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 11978 |
a | 13.8161 ± 0.0004 Å |
b | 9.6613 ± 0.0002 Å |
c | 11.7717 ± 0.0003 Å |
α | 90° |
β | 107.268 ± 0.001° |
γ | 90° |
Cell volume | 1500.48 ± 0.07 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0561 |
Residual factor for significantly intense reflections | 0.0407 |
Weighted residual factors for significantly intense reflections | 0.104 |
Weighted residual factors for all reflections included in the refinement | 0.112 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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