Information card for entry 2212325
Chemical name |
2,4,6-Tris{[(S)-1-hydroxy-3-methylbutan-2-ylamino]methylene}cyclohexane- 1,3,5-trione |
Formula |
C24 H39 N3 O6 |
Calculated formula |
C24 H39 N3 O6 |
SMILES |
OC[C@H](C(C)C)NC=C1C(=O)C(=CN[C@@H](C(C)C)CO)C(=O)C(=CN[C@@H](C(C)C)CO)C1=O |
Title of publication |
2,4,6-Tris{[(<i>S</i>)-1-hydroxy-3-methylbutan-2-ylamino]methylene}cyclohexane-1,3,5-trione |
Authors of publication |
Suresh, P.; Babu Varghese; Varadarajan, T. K.; Viswanathan, B. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
2 |
Pages of publication |
o984 - o986 |
a |
16.7989 ± 0.0012 Å |
b |
11.2993 ± 0.0014 Å |
c |
16.9258 ± 0.0012 Å |
α |
90° |
β |
110.19 ± 0.005° |
γ |
90° |
Cell volume |
3015.4 ± 0.5 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
4 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0918 |
Residual factor for significantly intense reflections |
0.0662 |
Weighted residual factors for significantly intense reflections |
0.1862 |
Weighted residual factors for all reflections included in the refinement |
0.2023 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.041 |
Diffraction radiation wavelength |
1.5418 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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https://www.crystallography.net/2212325.html