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Information card for entry 1542902
Preview
| Coordinates | 1542902.cif |
|---|---|
| Structure factors | 1542902.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Methoxyphenyl)-5,7-dimethylchroman-2-one |
|---|---|
| Formula | C18 H18 O3 |
| Calculated formula | C18 H18 O3 |
| SMILES | O1C(=O)CC(c2c(cc(cc12)C)C)c1ccc(OC)cc1 |
| Title of publication | 4-(4-Methoxyphenyl)-5,7-dimethylchroman-2-one |
| Authors of publication | Queiroz, Jaqueline Evangelista; Vila Verde, Giuliana Muniz; Pereira, Mariette Miguens; Ramos Silva, Manuela; Aquino, Gilberto L. B. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 3 |
| Pages of publication | x160430 |
| a | 16.1115 ± 0.0019 Å |
| b | 7.704 ± 0.0009 Å |
| c | 23.873 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2963.2 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0984 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1257 |
| Weighted residual factors for all reflections included in the refinement | 0.1547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542902.cif 1542902.hkl |
| 178351 | 2016-03-19 | cif/ hkl/ Adding structures of 1542902 via cif-deposit CGI script. |
1542902.cif 1542902.hkl |
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Users of the data should acknowledge the original authors of the
structural data.