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Information card for entry 2240969
Preview
| Coordinates | 2240969.cif |
|---|---|
| Structure factors | 2240969.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-(1-Hydroxynaphthalen-2-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C22 H20 O5 |
| Calculated formula | C22 H20 O5 |
| SMILES | Oc1c(C(=O)/C=C/c2c(OC)c(OC)c(cc2)OC)ccc2c1cccc2 |
| Title of publication | Crystal structure of (<i>E</i>)-1-(1-hydroxynaphthalen-2-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one |
| Authors of publication | Srividya, J.; Reuben Jonathan, D.; Revathi, B. K.; Anbalagan, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o610 - o611 |
| a | 8.4523 ± 0.0008 Å |
| b | 14.0414 ± 0.0012 Å |
| c | 15.1672 ± 0.0011 Å |
| α | 90° |
| β | 94.623 ± 0.003° |
| γ | 90° |
| Cell volume | 1794.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0766 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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. |
2240969.cif 2240969.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240969.cif 2240969.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. |
2240969.cif 2240969.hkl |
| 153026 | 2015-08-07 | cif/ hkl/ Adding structures of 2240969 via cif-deposit CGI script. |
2240969.cif 2240969.hkl |
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