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Information card for entry 7115436
Preview
Coordinates | 7115436.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H12 Cl2 N2 O |
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Calculated formula | C22 H12 Cl2 N2 O |
SMILES | c1cccc2c(c(c(c3ccccc3Cl)n12)C(=O)c1ccc(cc1)Cl)C#N |
Title of publication | Formal [3+2] cycloaddition of 1-cyanocyclopropane 1-ester with pyridine, quinoline or isoquinoline: a general and efficient strategy for construction of cyanoindolizine skeletons |
Authors of publication | Juanjuan Liu; Lanxiang Zhou; Weijian Ye; Cunde Wang |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 9068 |
a | 7.7221 ± 0.0012 Å |
b | 9.0481 ± 0.0013 Å |
c | 13.843 ± 0.002 Å |
α | 80.021 ± 0.002° |
β | 85.86 ± 0.002° |
γ | 73.874 ± 0.002° |
Cell volume | 914.8 ± 0.2 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 | 0.0927 |
Residual factor for significantly intense reflections | 0.0761 |
Weighted residual factors for significantly intense reflections | 0.2093 |
Weighted residual factors for all reflections included in the refinement | 0.2228 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7115436.html
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Users of the data should acknowledge the original authors of the
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