Information card for entry 2235066
Chemical name |
7-Bromo-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3-dimethyl- 2,3,4,9-tetrahydro-1<i>H</i>-xanthen-1-one |
Formula |
C23 H25 Br O4 |
Calculated formula |
C23 H25 Br O4 |
SMILES |
Brc1cc2c(OC3=C(C(=O)CC(C3)(C)C)C2C2=C(O)CC(CC2=O)(C)C)cc1 |
Title of publication |
7-Bromo-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetrahydro-1<i>H</i>-xanthen-1-one |
Authors of publication |
Mohamed, Shaaban K.; Akkurt, Mehmet; Abdelhamid, Antar A.; Fanwick, Phillip E.; Potgeiter, Herman |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
6 |
Pages of publication |
o1710 |
a |
15.6869 ± 0.0004 Å |
b |
11.0215 ± 0.0002 Å |
c |
23.0217 ± 0.0016 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
3980.3 ± 0.3 Å3 |
Cell temperature |
150 ± 0.2 K |
Ambient diffraction temperature |
150 ± 0.2 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 |
0.0551 |
Residual factor for significantly intense reflections |
0.0415 |
Weighted residual factors for significantly intense reflections |
0.0984 |
Weighted residual factors for all reflections included in the refinement |
0.1073 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.067 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2235066.html