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Information card for entry 7112478
Preview
| Coordinates | 7112478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H18 O2 |
|---|---|
| Calculated formula | C25 H18 O2 |
| 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 | 12.0032 ± 0.0012 Å |
| b | 11.322 ± 0.0011 Å |
| c | 13.1801 ± 0.0013 Å |
| α | 90° |
| β | 102.273 ± 0.002° |
| γ | 90° |
| Cell volume | 1750.2 ± 0.3 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1428 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112478.cif |
| 180238 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/24. |
7112478.cif |
| 110350 | 2014-04-18 | cif/ Adding structures of 7112478, 7112479, 7112480 via cif-deposit CGI script. |
7112478.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.