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Information card for entry 1548680
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| Coordinates | 1548680.cif |
|---|---|
| Structure factors | 1548680.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Benzoyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl acetate |
|---|---|
| Formula | C19 H14 O5 |
| Calculated formula | C19 H14 O5 |
| SMILES | O=C(c1ccccc1)c1c(=O)oc2c(c1C)ccc(OC(=O)C)c2 |
| Title of publication | 3-Benzoyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl acetate |
| Authors of publication | Cao, Yi; Mai, Wenpeng; Yuan, Jinwei |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x180015 |
| a | 9.1617 ± 0.0002 Å |
| b | 10.2307 ± 0.0003 Å |
| c | 16.8581 ± 0.0005 Å |
| α | 90° |
| β | 92.812 ± 0.003° |
| γ | 90° |
| Cell volume | 1578.22 ± 0.07 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 3 |
| 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1381 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205188 (current) | 2018-01-13 | cif/ hkl/ Adding structures of 1548680 via cif-deposit CGI script. |
1548680.cif 1548680.hkl |
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