Information card for entry 2230604
Chemical name |
9-(2-Chlorobenzyloxy)-6,7-dihydro-2<i>H</i>- benzo[<i>c</i>][1,2,4]triazolo[4,3-<i>a</i>]azepin-3(5<i>H</i>)-one |
Formula |
C18 H16 Cl N3 O2 |
Calculated formula |
C18 H16 Cl N3 O2 |
SMILES |
c1(ccccc1COc1ccc2c(c1)CCCn1c2n[nH]c1=O)Cl |
Title of publication |
9-(2-Chlorobenzyloxy)-6,7-dihydro-2<i>H</i>-benzo[<i>c</i>][1,2,4]triazolo[4,3-<i>a</i>]azepin-3(5<i>H</i>)-one |
Authors of publication |
Jin, Da-Cheng; Zhang, Wen-Bin; Piao, Feng-Yu; Han, Rong-Bi |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
7 |
Pages of publication |
o1821 |
a |
28.421 ± 0.011 Å |
b |
8.009 ± 0.004 Å |
c |
14.896 ± 0.008 Å |
α |
90° |
β |
112.654 ± 0.018° |
γ |
90° |
Cell volume |
3129 ± 3 Å3 |
Cell temperature |
291 ± 2 K |
Ambient diffraction temperature |
291 ± 2 K |
Number of distinct elements |
5 |
Space group number |
15 |
Hermann-Mauguin space group symbol |
C 1 2/c 1 |
Hall space group symbol |
-C 2yc |
Residual factor for all reflections |
0.0454 |
Residual factor for significantly intense reflections |
0.0396 |
Weighted residual factors for significantly intense reflections |
0.1092 |
Weighted residual factors for all reflections included in the refinement |
0.1126 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.068 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2230604.html