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Information card for entry 2236958
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| Coordinates | 2236958.cif |
|---|---|
| Structure factors | 2236958.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-3-(3,5-Dimethoxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one |
|---|---|
| Formula | C21 H18 O4 |
| Calculated formula | C21 H18 O4 |
| SMILES | C(=O)(/C=C/c1cc(OC)cc(OC)c1)c1c(O)c2ccccc2cc1 |
| Title of publication | (<i>E</i>)-3-(3,5-Dimethoxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one |
| Authors of publication | Lee, Ha-Jin; Lim, Yoongho; Koh, Dongsoo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3403 |
| a | 30.179 ± 0.003 Å |
| b | 3.9127 ± 0.0003 Å |
| c | 13.7363 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1622 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1055 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2236958.cif 2236958.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236958.cif 2236958.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. |
2236958.cif 2236958.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. |
2236958.cif 2236958.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236958.cif 2236958.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. | 2236958.cif 2236958.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. |
2236958.cif 2236958.hkl |
| 71222 | 2013-01-18 | cif/ Adding structures of 2236958 via cif-deposit CGI script. |
2236958.cif |
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Users of the data should acknowledge the original authors of the
structural data.