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Information card for entry 2203470
Preview
Coordinates | 2203470.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Dimethyl 5,5-dicyano-2-hydroxy-4,6-diphenylcyclohex-1-ene-1,3-dicarboxylate |
---|---|
Formula | C24 H20 N2 O5 |
Calculated formula | C24 H20 N2 O5 |
SMILES | OC1=C([C@@H](c2ccccc2)C([C@@H]([C@H]1C(=O)OC)c1ccccc1)(C#N)C#N)C(=O)OC.OC1=C([C@H](c2ccccc2)C([C@H]([C@@H]1C(=O)OC)c1ccccc1)(C#N)C#N)C(=O)OC |
Title of publication | Dimethyl 5,5-dicyano-2-hydroxy-4,6-diphenylcyclohex-1-ene-1,3-dicarboxylate |
Authors of publication | Mehmet Akkurt; Sema Öztürk; Edmont Stoyanov; Orhan Büyükgüngör; Dieter Heber |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2004 |
Journal volume | 60 |
Journal issue | 4 |
Pages of publication | o517 - o519 |
a | 8.8185 ± 0.001 Å |
b | 10.9462 ± 0.0013 Å |
c | 12.8297 ± 0.0014 Å |
α | 97.514 ± 0.009° |
β | 106.713 ± 0.009° |
γ | 109.678 ± 0.009° |
Cell volume | 1080.7 ± 0.2 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0626 |
Residual factor for significantly intense reflections | 0.0367 |
Weighted residual factors for significantly intense reflections | 0.0886 |
Weighted residual factors for all reflections included in the refinement | 0.0956 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
Diffraction radiation wavelength | 0.71073 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/2203470.html
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Users of the data should acknowledge the original authors of the
structural data.