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Information card for entry 2241210
Preview
| Coordinates | 2241210.cif |
|---|---|
| Structure factors | 2241210.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(2,3-Dimethoxynaphthalen-1-yl)-3-hydroxy-6-methoxy-4<i>H</i>-chromen-4-one |
|---|---|
| Formula | C22 H18 O6 |
| Calculated formula | C22 H18 O6 |
| SMILES | c1(=O)c(O)c(oc2ccc(cc12)OC)c1c(c(cc2ccccc12)OC)OC |
| Title of publication | Crystal structure of 2-(2,3-dimethoxynaphthalen-1-yl)-3-hydroxy-6-methoxy-4<i>H</i>-chromen-4-one |
| Authors of publication | Ahn, Seunghyun; Lim, Yoongho; Koh, Dongsoo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o842 - o843 |
| a | 11.8571 ± 0.0012 Å |
| b | 9.0888 ± 0.0009 Å |
| c | 17.3977 ± 0.0017 Å |
| α | 90° |
| β | 95.253 ± 0.002° |
| γ | 90° |
| Cell volume | 1867 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0965 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1371 |
| Weighted residual factors for all reflections included in the refinement | 0.1841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| 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. |
2241210.cif 2241210.hkl |
| 181913 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241210.cif 2241210.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. |
2241210.cif 2241210.hkl |
| 167937 | 2015-10-14 | cif/ hkl/ Adding structures of 2241210 via cif-deposit CGI script. |
2241210.cif 2241210.hkl |
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Users of the data should acknowledge the original authors of the
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