Information card for entry 2214216
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| Chemical name |
3-(4-Phenylbenzoyl)-4,5,6,7-tetrahydro-1,2,3-triazolo[1,5-a]pyrimidine |
| Formula |
C18 H16 N4 O |
| Calculated formula |
C18 H16 N4 O |
| SMILES |
O=C(c1nnn2CCCNc12)c1ccc(cc1)c1ccccc1 |
| Title of publication |
3-(4-Phenylbenzoyl)-4,5,6,7-tetrahydro-1,2,3-triazolo[1,5-<i>a</i>]pyrimidine |
| Authors of publication |
Chu-Yi Yu; Xue-Ning Yuan; Zhi-Tang Huang |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2007 |
| Journal volume |
63 |
| Journal issue |
7 |
| Pages of publication |
o3064 - o3064 |
| a |
12.923 ± 0.003 Å |
| b |
7.3253 ± 0.0017 Å |
| c |
31.765 ± 0.007 Å |
| α |
90° |
| β |
90° |
| γ |
90° |
| Cell volume |
3007 ± 1.2 Å3 |
| Cell temperature |
294 ± 2 K |
| Ambient diffraction temperature |
294 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
61 |
| Hermann-Mauguin space group symbol |
P b c a |
| Hall space group symbol |
-P 2ac 2ab |
| Residual factor for all reflections |
0.0938 |
| Residual factor for significantly intense reflections |
0.0441 |
| Weighted residual factors for significantly intense reflections |
0.0901 |
| Weighted residual factors for all reflections included in the refinement |
0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.027 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
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