Information card for entry 2229007
Chemical name |
(1<i>S</i>,4<i>S</i>)-2-(2,4-Difluorophenyl)-5-[(4-methylphenyl)sulfonyl]- 2,5-diazabicyclo[2.2.1]heptane |
Formula |
C18 H18 F2 N2 O2 S |
Calculated formula |
C18 H18 F2 N2 O2 S |
SMILES |
Fc1c(N2[C@@H]3CN(S(=O)(=O)c4ccc(cc4)C)[C@H](C2)C3)ccc(F)c1 |
Title of publication |
(1<i>S</i>,4<i>S</i>)-2-(2,4-Difluorophenyl)-5-[(4-methylphenyl)sulfonyl]-2,5-diazabicyclo[2.2.1]heptane |
Authors of publication |
Wu, Chunli; Zhang, Jingyu; Li, Pan; Zhang, Junxia; Wu, Jizhou |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
2 |
Pages of publication |
o272 |
a |
9.9615 ± 0.0011 Å |
b |
7.6586 ± 0.0008 Å |
c |
11.3461 ± 0.0014 Å |
α |
90° |
β |
98.979 ± 0.001° |
γ |
90° |
Cell volume |
855 ± 0.17 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
6 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0713 |
Residual factor for significantly intense reflections |
0.0448 |
Weighted residual factors for significantly intense reflections |
0.0897 |
Weighted residual factors for all reflections included in the refinement |
0.103 |
Goodness-of-fit parameter for all reflections included in the refinement |
1 |
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/2229007.html