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Information card for entry 7201787
Preview
| Coordinates | 7201787.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H12 O8 |
|---|---|
| Calculated formula | C20 H12 O8 |
| SMILES | c12ccccc2C2C(C(=O)O1)(C1c3c(cccc3)OC(=O)C21C(=O)O)C(=O)O |
| Title of publication | Investigation of the factors favouring solid state [2 + 2] cycloaddition reactions; the [2 + 2] cycloaddition reaction of coumarin-3-carboxylic acid |
| Authors of publication | Mahon, Mary F.; Raithby, Paul R.; Sparkes, Hazel A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 573 |
| a | 11.348 ± 0.003 Å |
| b | 5.881 ± 0.003 Å |
| c | 12.376 ± 0.005 Å |
| α | 90° |
| β | 113.236 ± 0.013° |
| γ | 90° |
| Cell volume | 759 ± 0.5 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1911 |
| Residual factor for significantly intense reflections | 0.0847 |
| Weighted residual factors for significantly intense reflections | 0.1815 |
| Weighted residual factors for all reflections included in the refinement | 0.2273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180348 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/17. |
7201787.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201787.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201787.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201787.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.