Information card for entry 2017945
Chemical name |
9,9-dimethyl-2,4,8,10-tetraoxa-3λ^4^-thiaspiro[5.5]undecan-3-one |
Formula |
C8 H14 O5 S |
Calculated formula |
C8 H14 O5 S |
SMILES |
C12(COC(C)(C)OC1)COS(OC2)=O |
Title of publication |
The mixed diol‒dithiol 2,2-bis(sulfanylmethyl)propane-1,3-diol: characterization of key intermediates on a new synthetic pathway |
Authors of publication |
Simmons, Trevor R.; Pickett, Christopher J.; Wright, Joseph A. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
1 |
Pages of publication |
o1 - o5 |
a |
13.1287 ± 0.001 Å |
b |
6.0588 ± 0.0005 Å |
c |
12.5024 ± 0.0012 Å |
α |
90° |
β |
98.135 ± 0.008° |
γ |
90° |
Cell volume |
984.49 ± 0.15 Å3 |
Cell temperature |
140 ± 2 K |
Ambient diffraction temperature |
140 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0419 |
Residual factor for significantly intense reflections |
0.0291 |
Weighted residual factors for significantly intense reflections |
0.0766 |
Weighted residual factors for all reflections included in the refinement |
0.0792 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.059 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2017945.html