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Information card for entry 2241035
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| Coordinates | 2241035.cif |
|---|---|
| Structure factors | 2241035.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 2-(7-hydroxy-2-oxo-2<i>H</i>-chromen-4-yl)acetate |
|---|---|
| Formula | C12 H10 O5 |
| Calculated formula | C12 H10 O5 |
| SMILES | O=c1oc2cc(O)ccc2c(c1)CC(=O)OC |
| Title of publication | Crystal structure of methyl 2-(7-hydroxy-2-oxo-2<i>H</i>-chromen-4-yl)acetate |
| Authors of publication | Yousuf, Sammer; Hussain, Shafqat; Khan, Khalid Mohammed; Shabeer, Muhammad; Perveen, Shahnaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o677 - o678 |
| a | 13.078 ± 0.0012 Å |
| b | 7.2354 ± 0.0007 Å |
| c | 22.262 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2106.5 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241035.cif 2241035.hkl |
| 181911 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241035.cif 2241035.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241035.cif 2241035.hkl |
| 153595 | 2015-08-22 | cif/ hkl/ Adding structures of 2241035 via cif-deposit CGI script. |
2241035.cif 2241035.hkl |
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