Information card for entry 2021163
Common name |
Xanthenedione |
Chemical name |
9-(5-Bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7-tetrahydro-2<i>H</i>-xanthene-1,8(5<i>H</i>,9<i>H</i>)-dione |
Formula |
C24 H27 Br O4 |
Calculated formula |
C24 H27 Br O4 |
SMILES |
Brc1cc(C2C3=C(OC4=C2C(=O)CC(C4)(C)C)CC(C)(CC3=O)C)c(OC)cc1 |
Title of publication |
Qualitative and quantitative analysis of intermolecular interactions in xanthenedione derivatives |
Authors of publication |
Purushothaman, Gayathri; Thiruvenkatam, Vijay |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2018 |
Journal volume |
74 |
Journal issue |
7 |
a |
20.6531 ± 0.0014 Å |
b |
9.5629 ± 0.0007 Å |
c |
22.4489 ± 0.0016 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
4433.7 ± 0.5 Å3 |
Cell temperature |
290 ± 2 K |
Ambient diffraction temperature |
290 ± 2 K |
Number of distinct elements |
4 |
Space group number |
61 |
Hermann-Mauguin space group symbol |
P b c a |
Hall space group symbol |
-P 2ac 2ab |
Residual factor for all reflections |
0.1421 |
Residual factor for significantly intense reflections |
0.0572 |
Weighted residual factors for all reflections included in the refinement |
0.13 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.994 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2021163.html