Information card for entry 4033001
| Formula |
C22 H13 Cl3 N2 O |
| Calculated formula |
C22 H13 Cl3 N2 O |
| SMILES |
Clc1c(C(=O)n2nc(cc2c2ccccc2)c2ccccc2)c(Cl)cc(Cl)c1 |
| Title of publication |
Elucidation of the E-Amide Preference of N-Acyl Azoles. |
| Authors of publication |
Takahashi, Yuka; Ikeda, Hirotaka; Kanase, Yuki; Makino, Kosho; Tabata, Hidetsugu; Oshitari, Tetsuta; Inagaki, Satoshi; Otani, Yuko; Natsugari, Hideaki; Takahashi, Hideyo; Ohwada, Tomohiko |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2017 |
| Journal volume |
82 |
| Journal issue |
21 |
| Pages of publication |
11370 - 11382 |
| a |
11.8833 ± 0.0002 Å |
| b |
13.2072 ± 0.0002 Å |
| c |
14.4036 ± 0.0003 Å |
| α |
65.5529 ± 0.001° |
| β |
74.6958 ± 0.0009° |
| γ |
85.3427 ± 0.0011° |
| Cell volume |
1983.91 ± 0.06 Å3 |
| Cell temperature |
173 K |
| Ambient diffraction temperature |
173 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 significantly intense reflections |
0.0694 |
| Weighted residual factors for all reflections included in the refinement |
0.2375 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.845 |
| Diffraction radiation wavelength |
1.54187 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4033001.html
