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Information card for entry 2236293
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| Coordinates | 2236293.cif |
|---|---|
| Structure factors | 2236293.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1-(2-Fluorophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C18 H17 F O4 |
| Calculated formula | C18 H17 F O4 |
| SMILES | Fc1ccccc1C(=O)/C=C/c1c(OC)cc(OC)cc1OC |
| Title of publication | 1-(2-Fluorophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one |
| Authors of publication | Prabuswamy, M.; Madan Kumar, S.; Bhuvaneshwar, D.; Murthy, Ch. S. S. S.; Lokanath, N. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3190 |
| a | 7.0927 ± 0.0003 Å |
| b | 25.9711 ± 0.0011 Å |
| c | 8.7487 ± 0.0004 Å |
| α | 90° |
| β | 91.584 ± 0.004° |
| γ | 90° |
| Cell volume | 1610.94 ± 0.12 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0723 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
2236293.cif 2236293.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. |
2236293.cif 2236293.hkl |
| 181284 | 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 2/23/62. |
2236293.cif 2236293.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. |
2236293.cif 2236293.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236293.cif 2236293.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. | 2236293.cif 2236293.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. |
2236293.cif 2236293.hkl |
| 69862 | 2012-12-21 | cif/ Adding structures of 2236293 via cif-deposit CGI script. |
2236293.cif |
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Users of the data should acknowledge the original authors of the
structural data.