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Information card for entry 4032031
Preview
Coordinates | 4032031.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H22 Br N3 O4 |
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Calculated formula | C27 H22 Br N3 O4 |
SMILES | Brc1cc(ccc1)[C@H](C(=C)C(=O)OC)[C@]1(C#N)C(=C(c2ccccc2)C=CN1C(=O)OCC)C#N |
Title of publication | Asymmetric Construction of Functionalized 1,2-Dihydropyridine and Pyridine Derivatives with Adjacent Stereocenters via a Unified Metal-Free Catalytic Approach. |
Authors of publication | Zou, Gong-Feng; Zhang, Shi-Qiang; Wang, Jia-Xin; Liao, Wei-Wei |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 13 |
Pages of publication | 5717 - 5725 |
a | 11.3822 ± 0.0009 Å |
b | 13.3519 ± 0.001 Å |
c | 16.9247 ± 0.0013 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2572.1 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1693 |
Residual factor for significantly intense reflections | 0.0627 |
Weighted residual factors for significantly intense reflections | 0.142 |
Weighted residual factors for all reflections included in the refinement | 0.1788 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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