Information card for entry 2207155
Chemical name |
1-(2-Bromo-5-methoxyphenyl)-8-chloro-6-(2-fluorophenyl)- 4H-1,2,4-triazolo[4,3-a][1,4]benzodiazepine |
Formula |
C23 H15 Br Cl F N4 O |
Calculated formula |
C23 H15 Br Cl F N4 O |
SMILES |
c1(ccccc1C1=NCc2n(c3c1cc(cc3)Cl)c(c1c(ccc(c1)OC)Br)nn2)F |
Title of publication |
1-(2-Bromo-5-methoxyphenyl)-8-chloro-6-(2-fluorophenyl)-4<i>H</i>-1,2,4-triazolo[4,3-<i>a</i>][1,4]benzodiazepine |
Authors of publication |
Harrison, William T. A.; Yathirajan, H. S.; Anilkumar, H. G.; Sarojini, B. K.; Narayana, B.; Lobo, K. G. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
11 |
Pages of publication |
o3810 - o3812 |
a |
17.0109 ± 0.0006 Å |
b |
11.5436 ± 0.0004 Å |
c |
20.6095 ± 0.0006 Å |
α |
90° |
β |
92.2816 ± 0.0017° |
γ |
90° |
Cell volume |
4043.8 ± 0.2 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
7 |
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 |
0.0578 |
Residual factor for significantly intense reflections |
0.0349 |
Weighted residual factors for significantly intense reflections |
0.0678 |
Weighted residual factors for all reflections included in the refinement |
0.0746 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.034 |
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/2207155.html