Information card for entry 7151915
| Formula |
C11 H10 Cl N3 O |
| Calculated formula |
C11 H10 Cl N3 O |
| SMILES |
Clc1ccc(cc1)n1nnc(c1C)C(=O)C |
| Title of publication |
A combined experimental and theoretical study of the thermal cycloaddition of aryl azides with activated alkenes. |
| Authors of publication |
Zeghada, Sarah; Bentabed-Ababsa, Ghenia; Derdour, Aïcha; Abdelmounim, Safer; Domingo, Luis R.; Sáez, José A; Roisnel, Thierry; Nassar, Ekhlass; Mongin, Florence |
| Journal of publication |
Organic & biomolecular chemistry |
| Year of publication |
2011 |
| Journal volume |
9 |
| Journal issue |
11 |
| Pages of publication |
4295 - 4305 |
| a |
5.5353 ± 0.0002 Å |
| b |
6.5391 ± 0.0003 Å |
| c |
15.0596 ± 0.0007 Å |
| α |
85.657 ± 0.001° |
| β |
81.972 ± 0.001° |
| γ |
89.189 ± 0.002° |
| Cell volume |
538.2 ± 0.04 Å3 |
| Cell temperature |
150 ± 2 K |
| Ambient diffraction temperature |
150 ± 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 |
0.0317 |
| Residual factor for significantly intense reflections |
0.0302 |
| Weighted residual factors for significantly intense reflections |
0.0817 |
| Weighted residual factors for all reflections included in the refinement |
0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.038 |
| Diffraction radiation probe |
x-ray |
| 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/7151915.html
