Information card for entry 1559549
Chemical name |
(<i>E</i>)-3-Thia-1,5(1,3)-dibenzenacycloundecaphan-8-ene-6,11-dione 3,3-dioxide |
Formula |
C20 H18 O4 S |
Calculated formula |
C20 H18 O4 S |
SMILES |
S1(=O)(=O)Cc2cc(C(=O)CC=CCC(=O)c3cccc(c3)C1)ccc2 |
Title of publication |
(<i>E</i>)-3-Thia-1,5(1,3)-dibenzenacycloundecaphan-8-ene-6,11-dione 3,3-dioxide |
Authors of publication |
Kotha, Sambasivarao; Gupta, Naveen Kumar; Ansari, Saima |
Journal of publication |
IUCrData |
Year of publication |
2020 |
Journal volume |
5 |
Journal issue |
11 |
Pages of publication |
x201464 |
a |
8.4257 ± 0.0011 Å |
b |
9.0522 ± 0.0009 Å |
c |
22.237 ± 0.002 Å |
α |
90° |
β |
98.303 ± 0.012° |
γ |
90° |
Cell volume |
1678.3 ± 0.3 Å3 |
Cell temperature |
150 K |
Ambient diffraction temperature |
150 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.1286 |
Residual factor for significantly intense reflections |
0.0694 |
Weighted residual factors for significantly intense reflections |
0.1261 |
Weighted residual factors for all reflections included in the refinement |
0.1654 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.042 |
Diffraction radiation probe |
x-ray |
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/1559549.html