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Information card for entry 2240475
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| Coordinates | 2240475.cif |
|---|---|
| Structure factors | 2240475.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 7-[(2<i>E</i>)-2-Benzylidene-3-oxobutoxy]-4-methyl-2<i>H</i>-chromen-2-one |
|---|---|
| Formula | C21 H18 O4 |
| Calculated formula | C21 H18 O4 |
| SMILES | C(/C(=C\c1ccccc1)C(=O)C)Oc1cc2c(c(cc(=O)o2)C)cc1 |
| Title of publication | Crystal structure of 7-[(2<i>E</i>)-2-benzylidene-3-oxobutoxy]-4-methyl-2<i>H</i>-chromen-2-one |
| Authors of publication | Caracelli, Ignez; Zukerman-Schpector, Julio; Moran, Paulo J. S.; de Paula, Bruno R. S.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o222 - o223 |
| a | 9.7755 ± 0.0008 Å |
| b | 12.3986 ± 0.001 Å |
| c | 14.1827 ± 0.0011 Å |
| α | 86.293 ± 0.003° |
| β | 84.328 ± 0.002° |
| γ | 86.816 ± 0.002° |
| Cell volume | 1704.9 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240475.cif 2240475.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240475.cif 2240475.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240475.cif 2240475.hkl |
| 132706 | 2015-03-04 | cif/ hkl/ Adding structures of 2240475 via cif-deposit CGI script. |
2240475.cif 2240475.hkl |
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Users of the data should acknowledge the original authors of the
structural data.