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Information card for entry 2243200
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| Coordinates | 2243200.cif |
|---|---|
| Structure factors | 2243200.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Acetyl-8-methoxy-2<i>H</i>-chromen-2-one |
|---|---|
| Formula | C12 H10 O4 |
| Calculated formula | C12 H10 O4 |
| SMILES | c1(=O)c(cc2cccc(c2o1)OC)C(=O)C |
| Title of publication | Crystal structure of a new polymorph of 3-acetyl-8-methoxy-2<i>H</i>-chromen-2-one |
| Authors of publication | Gonzalez-Carrillo, Gabino; Muñiz-Valencia, Roberto; García-Báez, Efren V.; Martínez-Martínez, Francisco J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| Pages of publication | 1866 - 1870 |
| a | 9.4973 ± 0.0013 Å |
| b | 7.9733 ± 0.0011 Å |
| c | 26.682 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2020.5 ± 0.5 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227943 (current) | 2019-11-16 | cif/ hkl/ Adding structures of 2243200 via cif-deposit CGI script. |
2243200.cif 2243200.hkl |
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Users of the data should acknowledge the original authors of the
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