Information card for entry 2224549
Chemical name |
4-(4-Chlorophenyl)-7,7-dimethyl-7,8-dihydro-4<i>H</i>-1-benzopyran- 2,5(3<i>H</i>,6<i>H</i>)-dione |
Formula |
C17 H17 Cl O3 |
Calculated formula |
C17 H17 Cl O3 |
SMILES |
Clc1ccc(C2CC(=O)OC3=C2C(=O)CC(C3)(C)C)cc1 |
Title of publication |
4-(4-Chlorophenyl)-7,7-dimethyl-7,8-dihydro-4<i>H</i>-1-benzopyran-2,5(3<i>H</i>,6<i>H</i>)-dione |
Authors of publication |
Shi, Hao |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
1 |
Pages of publication |
o56 |
a |
11.9005 ± 0.0012 Å |
b |
5.7971 ± 0.0008 Å |
c |
22.608 ± 0.002 Å |
α |
90° |
β |
93.972 ± 0.001° |
γ |
90° |
Cell volume |
1555.9 ± 0.3 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 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 |
0.1109 |
Residual factor for significantly intense reflections |
0.0621 |
Weighted residual factors for significantly intense reflections |
0.1477 |
Weighted residual factors for all reflections included in the refinement |
0.1859 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.048 |
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/2224549.html