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Information card for entry 7218469
Preview
Coordinates | 7218469.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C9 H10 O4 |
---|---|
Calculated formula | C9 H10 O4 |
SMILES | O(C)c1ccc(cc1)C(O)C(=O)O |
Title of publication | Relationships between the racemic structures of substituted mandelic acids containing 8- and 10-membered hydrogen bonded dimer rings |
Authors of publication | Coles, S. J.; Ellis, A. L.; Leung, K.; Sarson, J.; Threlfall, T. L.; Tizzard, G. J. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 47 |
Pages of publication | 10816 |
a | 18.6794 ± 0.0013 Å |
b | 5.1376 ± 0.0002 Å |
c | 9.214 ± 0.004 Å |
α | 90° |
β | 103.682 ± 0.012° |
γ | 90° |
Cell volume | 859.2 ± 0.4 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 | 0.0433 |
Residual factor for significantly intense reflections | 0.0336 |
Weighted residual factors for significantly intense reflections | 0.0916 |
Weighted residual factors for all reflections included in the refinement | 0.0958 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7218469.html
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Users of the data should acknowledge the original authors of the
structural data.