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Information card for entry 2239379
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| Coordinates | 2239379.cif |
|---|---|
| Structure factors | 2239379.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(3,4-Dimethoxyphenyl)-3-phenylprop-2-en-1-one |
|---|---|
| Formula | C17 H16 O3 |
| Calculated formula | C17 H16 O3 |
| SMILES | COc1cc(ccc1OC)C(=O)/C=C/c1ccccc1 |
| Title of publication | 1-(3,4-Dimethoxyphenyl)-3-phenylprop-2-en-1-one |
| Authors of publication | Umesha, Basavaiah; Basavaraju, Yeriyur Basavaiah; Kaur, Manpreet; Yathirajan, Hemmige S.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o368 |
| a | 7.3269 ± 0.0007 Å |
| b | 9.8923 ± 0.0011 Å |
| c | 10.7668 ± 0.0011 Å |
| α | 102.408 ± 0.009° |
| β | 109.255 ± 0.009° |
| γ | 98.951 ± 0.009° |
| Cell volume | 697.48 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.057 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1427 |
| Weighted residual factors for all reflections included in the refinement | 0.1515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2239379.cif 2239379.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239379.cif 2239379.hkl |
| 181312 | 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 2/23/93. |
2239379.cif 2239379.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. |
2239379.cif 2239379.hkl |
| 110662 | 2014-04-19 | cif/ hkl/ Adding structures of 2239379 via cif-deposit CGI script. |
2239379.cif 2239379.hkl |
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Users of the data should acknowledge the original authors of the
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