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Information card for entry 7108414
Preview
Coordinates | 7108414.cif |
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Original paper (by DOI) | HTML |
Common name | 1-Butylindeno(2,1-c)pyran-3,9-dione |
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Chemical name | 1-Butylindeno[2,1-c]pyran-3,9-dione |
Formula | C16 H14 O3 |
Calculated formula | C16 H14 O3 |
SMILES | o1c(=O)cc2c3ccccc3C(=O)c2c1CCCC |
Title of publication | Palladium(II)-catalysed tandem cyclization of electron-deficient aromatic enynes |
Authors of publication | Na Wu; Antonios Messinis; Andrei S. Batsanov; Zhen Yang; Andrew Whiting; Todd B. Marder |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 9986 |
a | 5.3708 ± 0.0002 Å |
b | 7.2029 ± 0.0003 Å |
c | 16.9507 ± 0.0008 Å |
α | 96.461 ± 0.002° |
β | 93.246 ± 0.002° |
γ | 110.029 ± 0.002° |
Cell volume | 608.98 ± 0.05 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0627 |
Residual factor for significantly intense reflections | 0.037 |
Weighted residual factors for significantly intense reflections | 0.0827 |
Weighted residual factors for all reflections included in the refinement | 0.0911 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Diffraction radiation X-ray symbol | K-L~3~ |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7108414.html
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Users of the data should acknowledge the original authors of the
structural data.