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Information card for entry 2016552
Preview
Coordinates | 2016552.cif |
---|---|
Structure factors | 2016552.hkl |
Original IUCr paper | HTML |
Chemical name | tetramethyl <i>cis</i>,<i>cis</i>-3,7-diacetoxybicyclo[3.3.0]octa-2,6-diene- 2,4-<i>exo</i>,6,8-<i>exo</i>-tetracarboxylate |
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Formula | C20 H22 O12 |
Calculated formula | C20 H22 O12 |
SMILES | O(C(=O)C)C1=C([C@H]2[C@@H]([C@H]1C(=O)OC)C(=C(OC(=O)C)[C@@H]2C(=O)OC)C(=O)OC)C(=O)OC.O(C(=O)C)C1=C([C@@H]2[C@H]([C@@H]1C(=O)OC)C(=C(OC(=O)C)[C@H]2C(=O)OC)C(=O)OC)C(=O)OC |
Title of publication | Five bicyclo[3.3.0]octa-2,6-dienes |
Authors of publication | Vega, Andrés; Donoso-Tauda, Oscar; Ibañez, Andres; Escobar, Carlos A. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2008 |
Journal volume | 64 |
Journal issue | 4 |
Pages of publication | o199 - o204 |
a | 10.0095 ± 0.0005 Å |
b | 20.9263 ± 0.0012 Å |
c | 10.1881 ± 0.0006 Å |
α | 90° |
β | 90.507 ± 0.001° |
γ | 90° |
Cell volume | 2133.9 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0807 |
Residual factor for significantly intense reflections | 0.0496 |
Weighted residual factors for significantly intense reflections | 0.1223 |
Weighted residual factors for all reflections included in the refinement | 0.1458 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
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/2016552.html
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