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Information card for entry 2236928
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| Coordinates | 2236928.cif |
|---|---|
| Structure factors | 2236928.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(2-Hydroxypropan-2-yl)-6-(prop-2-ynyloxy)-1-benzofuran-3(2<i>H</i>)-one |
|---|---|
| Formula | C14 H14 O4 |
| Calculated formula | C14 H14 O4 |
| SMILES | C#CCOc1ccc2c(c1)OC(C2=O)C(C)(C)O |
| Title of publication | 2-(2-Hydroxypropan-2-yl)-6-(prop-2-ynyloxy)-1-benzofuran-3(2<i>H</i>)-one |
| Authors of publication | Kinfe, Henok H.; Belay, Yonas H.; Phasha, Zanele H. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3379 |
| a | 5.4199 ± 0.0002 Å |
| b | 9.0785 ± 0.0003 Å |
| c | 12.3555 ± 0.0004 Å |
| α | 85.758 ± 0.002° |
| β | 80.455 ± 0.002° |
| γ | 81.829 ± 0.002° |
| Cell volume | 592.65 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0335 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for all reflections included in the refinement | 0.0822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236928.cif 2236928.hkl |
| 181291 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/69. |
2236928.cif 2236928.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236928.cif 2236928.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236928.cif 2236928.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236928.cif 2236928.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236928.cif 2236928.hkl |
| 71191 | 2013-01-18 | cif/ Adding structures of 2236928 via cif-deposit CGI script. |
2236928.cif |
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Users of the data should acknowledge the original authors of the
structural data.