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Information card for entry 4035155
Preview
Coordinates | 4035155.cif |
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Original paper (by DOI) | HTML |
Formula | C11 H11 Cl2 N O2 |
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Calculated formula | C11 H11 Cl2 N O2 |
SMILES | c1(c(cccc1Cl)Cl)C(=O)N1CCOCC1 |
Title of publication | Barriers to Rotation in ortho-Substituted Tertiary Aromatic Amides: Effect of Chloro-Substitution on Resonance and Distortion. |
Authors of publication | Bisz, Elwira; Piontek, Aleksandara; Dziuk, Błażej; Szostak, Roman; Szostak, Michal |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 6 |
Pages of publication | 3159 - 3163 |
a | 7.4007 ± 0.0007 Å |
b | 21.7382 ± 0.0018 Å |
c | 7.488 ± 0.0009 Å |
α | 90° |
β | 105.323 ± 0.012° |
γ | 90° |
Cell volume | 1161.8 ± 0.2 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 5 |
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 | 0.0362 |
Residual factor for significantly intense reflections | 0.0322 |
Weighted residual factors for significantly intense reflections | 0.0879 |
Weighted residual factors for all reflections included in the refinement | 0.0899 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
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/4035155.html
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