Information card for entry 2009006
Chemical name |
7-Phenyl-1,2,3,4,-tetrahydro-1,4-diazepin-5-one |
Formula |
C11 H12 N2 O |
Calculated formula |
C11 H12 N2 O |
SMILES |
N1CCNC(=O)C=C1c1ccccc1 |
Title of publication |
7-Phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,4-diazepin-5-one |
Authors of publication |
Clark, Bernard A. J.; Evans, Matthew C.; Lloyd, Douglas; McNab, Hamish; Parsons, Simon |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
1999 |
Journal volume |
55 |
Journal issue |
10 |
Pages of publication |
1725 - 1727 |
a |
12.1685 ± 0.0019 Å |
b |
13.724 ± 0.002 Å |
c |
13.315 ± 0.003 Å |
α |
90° |
β |
114.792 ± 0.009° |
γ |
90° |
Cell volume |
2018.7 ± 0.6 Å3 |
Cell temperature |
220 ± 0.2 K |
Ambient diffraction temperature |
220 ± 0.2 K |
Number of distinct elements |
4 |
Space group number |
15 |
Hermann-Mauguin space group symbol |
I 1 2/a 1 |
Hall space group symbol |
-I 2ya |
Residual factor for all reflections |
0.047 |
Residual factor for significantly intense reflections |
0.034 |
Weighted residual factors for all reflections included in the refinement |
0.089 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.048 |
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/2009006.html