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Information card for entry 2229712
Preview
Coordinates | 2229712.cif |
---|---|
Structure factors | 2229712.hkl |
Original IUCr paper | HTML |
Chemical name | Benzyl 5-hydroxy-4-oxapentacyclo[5.4.1.0^2,6^.0^3,10^.0^8,11^]dodecane-3-carboxylate |
---|---|
Formula | C19 H18 O4 |
Calculated formula | C19 H18 O4 |
SMILES | O[C@@]12O[C@]3([C@@H]4[C@@H]5[C@H]6C[C@@H]([C@@H]5[C@H]14)[C@@H]2[C@@H]36)C(=O)OCc1ccccc1.O[C@]12O[C@@]3([C@H]4[C@H]5[C@@H]6C[C@H]([C@H]5[C@@H]14)[C@H]2[C@H]36)C(=O)OCc1ccccc1 |
Title of publication | Benzyl 5-hydroxy-4-oxapentacyclo[5.4.1.0^2,6^.0^3,10^.0^8,11^]dodecane-3-carboxylate |
Authors of publication | Karpoormath, Rajshekhar; Naicker, Tricia; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 4 |
Pages of publication | o877 |
a | 6.5254 ± 0.0002 Å |
b | 12.8995 ± 0.0002 Å |
c | 16.9772 ± 0.0005 Å |
α | 90° |
β | 95.243 ± 0.001° |
γ | 90° |
Cell volume | 1423.07 ± 0.06 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0618 |
Residual factor for significantly intense reflections | 0.0482 |
Weighted residual factors for significantly intense reflections | 0.1101 |
Weighted residual factors for all reflections included in the refinement | 0.1185 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
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/2229712.html
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Users of the data should acknowledge the original authors of the
structural data.