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Information card for entry 2237681
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| Coordinates | 2237681.cif |
|---|---|
| Structure factors | 2237681.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-1-(4-Fluorophenyl)–3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one monohydrate |
|---|---|
| Formula | C16 H15 F O4 |
| Calculated formula | C16 H15 F O4 |
| SMILES | Fc1ccc(C(=O)/C=C/c2ccc(O)c(OC)c2)cc1.O |
| Title of publication | The chalcone derivative (<i>E</i>)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one monohydrate |
| Authors of publication | Payton-Stewart, Florastina; Ravi Kiran Pingali, Subramanya; Donahue, James P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o558 - o559 |
| a | 9.787 ± 0.002 Å |
| b | 10.993 ± 0.003 Å |
| c | 12.781 ± 0.003 Å |
| α | 90° |
| β | 95.722 ± 0.004° |
| γ | 90° |
| Cell volume | 1368.2 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2237681.cif 2237681.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. |
2237681.cif 2237681.hkl |
| 181298 | 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 2/23/76. |
2237681.cif 2237681.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2237681.cif 2237681.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237681.cif 2237681.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237681.cif 2237681.hkl |
| 85431 | 2013-05-07 | cif/ Adding structures of 2237681 via cif-deposit CGI script. |
2237681.cif |
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Users of the data should acknowledge the original authors of the
structural data.