Information card for entry 2233752
Chemical name |
12-{[4-(2-Fluorophenyl)piperazin-1-yl]methyl}-9α-hydroxy-4,8-dimethyl- 3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one |
Formula |
C25 H33 F N2 O4 |
Calculated formula |
C25 H33 F N2 O4 |
SMILES |
[C@H]12[C@H]3[C@@](CCC=C([C@H](C[C@@H]1[C@H](C(=O)O2)CN1CCN(CC1)c1ccccc1F)O)C)(C)O3 |
Title of publication |
12-{[4-(2-Fluorophenyl)piperazin-1-yl]methyl}-9α-hydroxy-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one |
Authors of publication |
Moumou, Mohamed; Benharref, Ahmed; Daran, Jean Claude; Outouch, Rachid; Berraho, Moha |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
3 |
Pages of publication |
o741 - o742 |
a |
14.583 ± 0.002 Å |
b |
6.3366 ± 0.0017 Å |
c |
24.697 ± 0.003 Å |
α |
90° |
β |
93.598 ± 0.014° |
γ |
90° |
Cell volume |
2277.7 ± 0.7 Å3 |
Cell temperature |
180 ± 2 K |
Ambient diffraction temperature |
180 ± 2 K |
Number of distinct elements |
5 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0743 |
Residual factor for significantly intense reflections |
0.0676 |
Weighted residual factors for significantly intense reflections |
0.1916 |
Weighted residual factors for all reflections included in the refinement |
0.1968 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.119 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2233752.html