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Information card for entry 2239332
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| Coordinates | 2239332.cif |
|---|---|
| Structure factors | 2239332.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(3-Hydroxy-5,8-dimethoxy-4-methyl-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl)ethan-1-one |
|---|---|
| Formula | C15 H18 O5 |
| Calculated formula | C15 H18 O5 |
| SMILES | O1[C@H]2[C@H]([C@@H](O)[C@]1(C)c1c(OC)ccc(OC)c21)C(=O)C.O1[C@@H]2[C@@H]([C@H](O)[C@@]1(C)c1c(OC)ccc(OC)c21)C(=O)C |
| Title of publication | 1-(3-Hydroxy-5,8-dimethoxy-4-methyl-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl)ethan-1-one |
| Authors of publication | Lough, Alan J.; Nagireddy, Jaipal R.; Tam, William |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o545 |
| a | 10.3091 ± 0.0004 Å |
| b | 9.1309 ± 0.0004 Å |
| c | 29.2552 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2753.8 ± 0.2 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
2239332.cif 2239332.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239332.cif 2239332.hkl |
| 181312 | 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 2/23/93. |
2239332.cif 2239332.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. |
2239332.cif 2239332.hkl |
| 109460 | 2014-04-13 | cif/ hkl/ Adding structures of 2239332 via cif-deposit CGI script. |
2239332.cif 2239332.hkl |
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Users of the data should acknowledge the original authors of the
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