Information card for entry 2011313
Chemical name |
(±)-cis-2-(3-Oxo-1,3,4,5,6,7-hexahydroisobenzofuran-1-yl)- cyclohexanecarboxylic acid |
Formula |
C15 H20 O4 |
Calculated formula |
C15 H20 O4 |
SMILES |
O=C1O[C@@H](C2=C1CCCC2)[C@H]1[C@H](CCCC1)C(=O)O.O=C1O[C@H](C2=C1CCCC2)[C@@H]1[C@@H](CCCC1)C(=O)O |
Title of publication |
Two diastereomers of (±)-<i>cis</i>-2-(3-oxo-1,3,4,5,6,7-hexahydroisobenzofuran-1-yl)cyclohexanecarboxylic acid |
Authors of publication |
Newman, Jacob M.; Thompson, Hugh W.; Lalancette, Roger A. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2000 |
Journal volume |
56 |
Journal issue |
9 |
Pages of publication |
1152 - 1154 |
a |
11.372 ± 0.007 Å |
b |
10.467 ± 0.009 Å |
c |
11.901 ± 0.016 Å |
α |
90° |
β |
91.11 ± 0.07° |
γ |
90° |
Cell volume |
1416 ± 2 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 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 |
0.131 |
Residual factor for significantly intense reflections |
0.065 |
Weighted residual factors for all reflections included in the refinement |
0.237 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.09 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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