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Information card for entry 1563507
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| Coordinates | 1563507.cif |
|---|---|
| Structure factors | 1563507.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Methylphenyl)-4<i>H</i>-chromen-4-one |
|---|---|
| Formula | C16 H12 O2 |
| Calculated formula | C16 H12 O2 |
| SMILES | C1(=O)C(=COc2ccccc12)c1ccc(cc1)C |
| Title of publication | 3-(4-Methylphenyl)-4<i>H</i>-chromen-4-one |
| Authors of publication | Yoo, Miri; Koh, Dongsoo |
| Journal of publication | IUCrData |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | x210590 |
| a | 6.4514 ± 0.0003 Å |
| b | 7.0785 ± 0.0004 Å |
| c | 13.3144 ± 0.0007 Å |
| α | 78.906 ± 0.002° |
| β | 85.276 ± 0.002° |
| γ | 79.628 ± 0.002° |
| Cell volume | 586.19 ± 0.05 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0525 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266484 (current) | 2021-06-16 | cif/ hkl/ Adding structures of 1563507 via cif-deposit CGI script. |
1563507.cif 1563507.hkl |
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Users of the data should acknowledge the original authors of the
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