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Information card for entry 1545565
Preview
| Coordinates | 1545565.cif |
|---|---|
| Structure factors | 1545565.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Benzoyl-7-methoxy-2<i>H</i>-chromen-2-one |
|---|---|
| Formula | C17 H12 O4 |
| Calculated formula | C17 H12 O4 |
| SMILES | O=C(c1ccccc1)c1c(=O)oc2c(c1)ccc(OC)c2 |
| Title of publication | 3-Benzoyl-7-methoxy-2<i>H</i>-chromen-2-one |
| Authors of publication | Li, Weijie; Xiao, Yongmei; Yuan, Jinwei; Yang, Liangru; Mao, Pu |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | x170373 |
| a | 4.07206 ± 0.00011 Å |
| b | 11.9589 ± 0.0003 Å |
| c | 27.5626 ± 0.0007 Å |
| α | 90° |
| β | 90.306 ± 0.002° |
| γ | 90° |
| Cell volume | 1342.21 ± 0.06 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545565.cif 1545565.hkl |
| 194257 | 2017-03-15 | cif/ hkl/ Adding structures of 1545565 via cif-deposit CGI script. |
1545565.cif 1545565.hkl |
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Users of the data should acknowledge the original authors of the
structural data.