Information card for entry 2011511
Chemical name |
4-ethynyl-4-hydroxy-2,3,4,5-tetramethylcyclohexa-2,5-diene-1-one |
Formula |
C12 H14 O2 |
Calculated formula |
C12 H14 O2 |
SMILES |
C#CC1(O)C(=C(C)C(=O)C(=C1C)C)C |
Title of publication |
4-Ethynyl-4-hydroxycyclohexan-1-one and 4-ethynyl-4-hydroxy-2,3,5,6-tetramethylcyclohexa-2,5-dien-1-one |
Authors of publication |
Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. Laxmi; Desiraju, Gautam R.; Allen, Frank H. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2000 |
Journal volume |
56 |
Journal issue |
11 |
Pages of publication |
1356 - 1358 |
a |
9.02 ± 0.002 Å |
b |
14.01 ± 0.003 Å |
c |
16.612 ± 0.003 Å |
α |
90° |
β |
93.56 ± 0.03° |
γ |
90° |
Cell volume |
2095.2 ± 0.8 Å3 |
Cell temperature |
150 K |
Ambient diffraction temperature |
150 K |
Number of distinct elements |
3 |
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 |
0.093 |
Residual factor for significantly intense reflections |
0.052 |
Weighted residual factors for all reflections included in the refinement |
0.145 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.01 |
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/2011511.html