Information card for entry 2011350
Formula |
C15 H20 O4 S2 |
Calculated formula |
C15 H20 O4 S2 |
SMILES |
S1c2c(=O)c(SCCOCCOCCOCC1)cccc2 |
Title of publication |
5,8,11-Trioxa-2,14-dithiabicyclo[13.4.1]icosa-1(19),15,17-trien-20-one |
Authors of publication |
Kubo, Kanji; Mori, Akira; Kato, Nobuo; Takeshita, Hitoshi |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2000 |
Journal volume |
56 |
Journal issue |
9 |
Pages of publication |
e396 - e397 |
a |
9.682 ± 0.005 Å |
b |
18.654 ± 0.005 Å |
c |
8.977 ± 0.005 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1621.3 ± 1.3 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
4 |
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 |
0.087 |
Residual factor for significantly intense reflections |
0.04 |
Weighted residual factors for all reflections included in the refinement |
0.102 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.02 |
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/2011350.html