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Information card for entry 1548841
Preview
| Coordinates | 1548841.cif |
|---|---|
| Structure factors | 1548841.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9-(4-Formylphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione |
|---|---|
| Formula | C24 H26 O4 |
| Calculated formula | C24 H26 O4 |
| SMILES | C1(=O)CC(CC2=C1C(C1=C(CC(CC1=O)(C)C)O2)c1ccc(cc1)C=O)(C)C |
| Title of publication | 9-(4-Formylphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione |
| Authors of publication | Kalaivanan, R.; Sughanya, V.; Sureshbabu, N. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x180105 |
| a | 15.1185 ± 0.0014 Å |
| b | 11.0273 ± 0.0009 Å |
| c | 24.141 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4024.7 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1112 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.14 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206012 (current) | 2018-02-01 | cif/ hkl/ Adding structures of 1548841 via cif-deposit CGI script. |
1548841.cif 1548841.hkl |
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Users of the data should acknowledge the original authors of the
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