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Information card for entry 1503126
Preview
Coordinates | 1503126.cif |
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Original paper (by DOI) | HTML |
Formula | C22.66667 H19.66667 Cl2 N3 O4.66667 |
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Calculated formula | C22 H17 Cl2 N3 O4 |
SMILES | c1cc(ccc1C1C(=C(N(c2ccc(cc2)Cl)C(=C1C(=O)OC)C(=O)OC)N)C#N)Cl |
Title of publication | Synthesis of polysubstituted dihydropyridines by four-component reactions of aromatic aldehydes, malononitrile, arylamines, and acetylenedicarboxylate. |
Authors of publication | Sun, Jing; Xia, Er-Yan; Wu, Qun; Yan, Chao-Guo |
Journal of publication | Organic letters |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 16 |
Pages of publication | 3678 - 3681 |
a | 14.308 ± 0.002 Å |
b | 14.59 ± 0.002 Å |
c | 19.733 ± 0.003 Å |
α | 101.072 ± 0.002° |
β | 100.8 ± 0.002° |
γ | 110.784 ± 0.002° |
Cell volume | 3630.1 ± 0.9 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.103 |
Residual factor for significantly intense reflections | 0.0547 |
Weighted residual factors for significantly intense reflections | 0.1494 |
Weighted residual factors for all reflections included in the refinement | 0.1669 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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