Information card for entry 2015178
Chemical name |
(1S,3R,8R)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1.3^]dodecan- 11-one thiosemicarbazone |
Formula |
C17 H25 Cl2 N3 S |
Calculated formula |
C17 H25 Cl2 N3 S |
SMILES |
NC(=S)N/N=C1\C[C@]23[C@H](C=C1C)C(C)(C)CCC[C@]2(C3(Cl)Cl)C |
Title of publication |
Absolute configuration and conformational disorder of a tricyclic thiosemicarbazone derivative |
Authors of publication |
Ourhriss, N; Giorgi, M.; Mazoir, N.; Benharref, A. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
12 |
Pages of publication |
o699 - o701 |
a |
8.6379 ± 0.0002 Å |
b |
13.3638 ± 0.0003 Å |
c |
16.3161 ± 0.0003 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1883.45 ± 0.07 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.032 |
Residual factor for significantly intense reflections |
0.0294 |
Weighted residual factors for significantly intense reflections |
0.0704 |
Weighted residual factors for all reflections included in the refinement |
0.0724 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.076 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2015178.html