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Information card for entry 7112479
Preview
Coordinates | 7112479.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H20 O2 |
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Calculated formula | C29 H20 O2 |
SMILES | c1(ccc(c2c3cccc4cc5ccccc5c(c34)c12)c1ccccc1)C(=O)OCC |
Title of publication | A phosphine-mediated reaction of cyclic 1,2-diones and 3-alkyl allenoates: an efficient protocol for benzannulation applicable to the synthesis of polycyclic aromatic hydrocarbons |
Authors of publication | Anu Jose; Jayakrishnan A.J.; Balaraman Vedhanarayanan; Rajeev S.Menon; Sunil Varughese; Eringathodi Suresh; Vijay Nair |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 4616 |
a | 9.365 ± 0.007 Å |
b | 9.614 ± 0.007 Å |
c | 13.398 ± 0.01 Å |
α | 93.436 ± 0.006° |
β | 100.301 ± 0.011° |
γ | 118.186 ± 0.009° |
Cell volume | 1031.5 ± 1.3 Å3 |
Cell temperature | 301 ± 2 K |
Ambient diffraction temperature | 301 ± 2 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 | 0.1238 |
Residual factor for significantly intense reflections | 0.0552 |
Weighted residual factors for significantly intense reflections | 0.1114 |
Weighted residual factors for all reflections included in the refinement | 0.1311 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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