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Information card for entry 7151034
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7151034.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H18 O |
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Calculated formula | C18 H18 O |
SMILES | c1ccccc1/C=C1\[C@@H](C)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O.c1ccccc1/C=C1\[C@H](C)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O |
Title of publication | The conjugate addition‒Peterson olefination reaction for the preparation of cross-conjugated cyclopentenone, PPAR-γ ligands |
Authors of publication | Iqbal, Mazhar; Duffy, Patricia; Evans, Paul; Cloughley, George; Allan, Bernard; Lledó, Agustí; Verdaguer, Xavier; Riera, Antoni |
Journal of publication | Organic & Biomolecular Chemistry |
Year of publication | 2008 |
Journal volume | 6 |
Journal issue | 24 |
Pages of publication | 4649 - 4661 |
a | 8.8975 ± 0.0005 Å |
b | 12.1847 ± 0.0007 Å |
c | 24.8677 ± 0.0013 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2696 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 3 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0535 |
Residual factor for significantly intense reflections | 0.0477 |
Weighted residual factors for significantly intense reflections | 0.1286 |
Weighted residual factors for all reflections included in the refinement | 0.1339 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
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/7151034.html
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Users of the data should acknowledge the original authors of the
structural data.