Information card for entry 2236677
Chemical name |
3-Ethyl-3-hydroxy-8-methoxyquinoline-2,4(1<i>H</i>,3<i>H</i>)-dione monohydrate |
Formula |
C12 H15 N O5 |
Calculated formula |
C12 H15 N O5 |
SMILES |
O=C1Nc2c(C(=O)C1(O)CC)cccc2OC.O |
Title of publication |
3-Ethyl-3-hydroxy-8-methoxyquinoline-2,4(1<i>H</i>,3<i>H</i>)-dione monohydrate |
Authors of publication |
Kafka, Stanislav; Pevec, Andrej; Proisl, Karel; Kimmel, Roman; Košmrlj, Janez |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
11 |
Pages of publication |
o3199 - o3200 |
a |
16.5055 ± 0.0004 Å |
b |
8.8068 ± 0.0002 Å |
c |
16.669 ± 0.0004 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
2423.02 ± 0.1 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 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 |
0.0685 |
Residual factor for significantly intense reflections |
0.0442 |
Weighted residual factors for significantly intense reflections |
0.1147 |
Weighted residual factors for all reflections included in the refinement |
0.1274 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.033 |
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/2236677.html