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Information card for entry 4031559
Preview
Coordinates | 4031559.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H12 Cl N O3 |
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Calculated formula | C12 H12 Cl N O3 |
SMILES | Cc1ccc(cc1)C(=O)N/C=C(/C(=O)OC)Cl |
Title of publication | Stereoselective Chlorination and Bromination of Enamides and Enamines via an Electrostatic Attraction Effect Using (1,1-Diacetoxyiodo)benzene and a Halide Source. |
Authors of publication | Xing, Linlin; Li, Chunbao |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 20 |
Pages of publication | 10000 - 10008 |
a | 6.181 ± 0.004 Å |
b | 7.296 ± 0.004 Å |
c | 14.295 ± 0.009 Å |
α | 104.493 ± 0.019° |
β | 92.4 ± 0.03° |
γ | 101.853 ± 0.019° |
Cell volume | 607.9 ± 0.6 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 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 | 0.0596 |
Residual factor for significantly intense reflections | 0.0482 |
Weighted residual factors for significantly intense reflections | 0.1389 |
Weighted residual factors for all reflections included in the refinement | 0.1494 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
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/4031559.html
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