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Information card for entry 2240047
Preview
| Coordinates | 2240047.cif |
|---|---|
| Structure factors | 2240047.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (5<i>R</i>)-5-[(1<i>S</i>)-1,2-dihydroxyethyl]-4-methoxy-3-phenyl-2,5-dihydrofuran-2-one |
|---|---|
| Formula | C13 H14 O5 |
| Calculated formula | C13 H14 O5 |
| SMILES | O=C1O[C@@H](C(=C1c1ccccc1)OC)[C@@H](O)CO |
| Title of publication | Crystal structure of (5<i>R</i>)-5-[(1<i>S</i>)-1,2-dihydroxyethyl]-4-methoxy-3-phenyl-2,5-dihydrofuran-2-one |
| Authors of publication | Kote, Santosh R.; Thopate, Shankar R.; Gupta, Sushil K.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1141 - o1142 |
| a | 7.511 ± 0.0005 Å |
| b | 4.9298 ± 0.0003 Å |
| c | 16.6625 ± 0.0016 Å |
| α | 90° |
| β | 93.268 ± 0.006° |
| γ | 90° |
| Cell volume | 615.97 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1409 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
2240047.cif 2240047.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240047.cif 2240047.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240047.cif 2240047.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240047.cif 2240047.hkl |
| 125055 | 2014-10-08 | cif/ hkl/ Adding structures of 2240047 via cif-deposit CGI script. |
2240047.cif 2240047.hkl |
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Users of the data should acknowledge the original authors of the
structural data.