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Information card for entry 7107668
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Coordinates | 7107668.cif |
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Original paper (by DOI) | HTML |
Chemical name | 1,1'-(1-Benzyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-diyl)diethanone |
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Formula | C22 H20 N2 O4 |
Calculated formula | C22 H20 N2 O4 |
SMILES | O=C(C1=CN(Cc2ccccc2)C=C(C1c1ccc(N(=O)=O)cc1)C(=O)C)C |
Title of publication | A multicomponent formal [1+2+2+1]-cycloaddition for the Synthesis of dihydropyridines |
Authors of publication | P. Ricardo Girling; Andrei Batsanov; Hong Shen; Andrew Whiting |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 4893 - 4895 |
a | 8.5606 ± 0.0005 Å |
b | 21.0536 ± 0.001 Å |
c | 10.9717 ± 0.0007 Å |
α | 90° |
β | 110.968 ± 0.01° |
γ | 90° |
Cell volume | 1846.5 ± 0.2 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 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 | 0.0618 |
Residual factor for significantly intense reflections | 0.0447 |
Weighted residual factors for significantly intense reflections | 0.1125 |
Weighted residual factors for all reflections included in the refinement | 0.1258 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Diffraction radiation X-ray symbol | K-L~3~ |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7107668.html
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Users of the data should acknowledge the original authors of the
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