Information card for entry 7150511
Common name |
4-Methyl-dihydro-1,3,4-benzotriazepin-5-ones |
Chemical name |
4-Methyl-dihydro-1,3,4-benzotriazepin-5-ones |
Formula |
C9 H9 N3 O |
Calculated formula |
C9 H9 N3 O |
SMILES |
O=C1N(N=CNc2c1cccc2)C |
Title of publication |
Investigations on the structure of 4-methyldihydro-1,3,4-benzotriazepin-5-ones. Tautomer reassignment |
Authors of publication |
Zahra, Jalal A.; El-Abadelah, Mustafa M.; Nazer, Musa Z.; Ebraheem, Kais A. K.; Boese, Roland |
Journal of publication |
Organic & Biomolecular Chemistry |
Year of publication |
2003 |
Journal volume |
1 |
Journal issue |
10 |
Pages of publication |
1798 |
a |
16.906 ± 0.008 Å |
b |
14.087 ± 0.007 Å |
c |
7.001 ± 0.004 Å |
α |
90° |
β |
90.368 ± 0.01° |
γ |
90° |
Cell volume |
1667.3 ± 1.5 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.1032 |
Residual factor for significantly intense reflections |
0.0714 |
Weighted residual factors for significantly intense reflections |
0.1812 |
Weighted residual factors for all reflections included in the refinement |
0.2077 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.021 |
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/7150511.html