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Information card for entry 7201786
Preview
| Coordinates | 7201786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C10 H6 O4 |
|---|---|
| Calculated formula | C10 H6 O4 |
| SMILES | o1c2ccccc2cc(c1=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 | 11.241 ± 0.0007 Å |
| b | 5.4821 ± 0.0004 Å |
| c | 13.7463 ± 0.0012 Å |
| α | 90° |
| β | 107.108 ± 0.003° |
| γ | 90° |
| Cell volume | 809.62 ± 0.11 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 | 0.0967 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7201786.cif |
| 180348 | 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. |
7201786.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201786.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201786.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. | 7201786.cif |
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Users of the data should acknowledge the original authors of the
structural data.