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Information card for entry 1558687
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| Coordinates | 1558687.cif |
|---|---|
| Structure factors | 1558687.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2<i>H</i>-xanthene-9-carboxylate |
|---|---|
| Formula | C19 H24 O5 |
| Calculated formula | C19 H24 O5 |
| SMILES | C1(C2=C(CC(CC2=O)(C)C)OC2=C1C(=O)CC(C2)(C)C)C(=O)OC |
| Title of publication | Methyl 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2<i>H</i>-xanthene-9-carboxylate |
| Authors of publication | Detert, Heiner; Kluge, Laura; Schollmeyer, Dieter |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | x201018 |
| a | 13.1494 ± 0.001 Å |
| b | 9.6899 ± 0.0006 Å |
| c | 14.8185 ± 0.0013 Å |
| α | 90° |
| β | 113.295 ± 0.006° |
| γ | 90° |
| Cell volume | 1734.2 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.1134 |
| Residual factor for significantly intense reflections | 0.0719 |
| Weighted residual factors for significantly intense reflections | 0.1551 |
| Weighted residual factors for all reflections included in the refinement | 0.1845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254647 (current) | 2020-07-29 | cif/ hkl/ Adding structures of 1558687 via cif-deposit CGI script. |
1558687.cif 1558687.hkl |
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Users of the data should acknowledge the original authors of the
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