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Information card for entry 2217597
Preview
Coordinates | 2217597.cif |
---|---|
Structure factors | 2217597.hkl |
Original IUCr paper | HTML |
Chemical name | 3<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione |
---|---|
Formula | C23 H26 Cl2 O4 |
Calculated formula | C23 H26 Cl2 O4 |
SMILES | Clc1c([C@@H]2[C@H]3C(=O)CC(C[C@]3(OC3=C2C(=O)CC(C3)(C)C)O)(C)C)cccc1Cl.Clc1c([C@H]2[C@@H]3C(=O)CC(C[C@@]3(OC3=C2C(=O)CC(C3)(C)C)O)(C)C)cccc1Cl |
Title of publication | 9-(2,3-Dichlorophenyl)-4a-hydroxy-3,3,6,6-tetramethyl-4,4a,5,6,9,9a-hexahydro-3<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione |
Authors of publication | Mohammadi Ziarani, Ghodsi; Abbasi, Alireza; Badiei, Alireza; Haddadpour, Mahboubeh; Abdi Jahangir, Ali |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2008 |
Journal volume | 64 |
Journal issue | 2 |
Pages of publication | o519 - o519 |
a | 11.9581 ± 0.0017 Å |
b | 15.165 ± 0.002 Å |
c | 12.3953 ± 0.0018 Å |
α | 90° |
β | 105.357 ± 0.013° |
γ | 90° |
Cell volume | 2167.6 ± 0.5 Å3 |
Cell temperature | 290 ± 2 K |
Ambient diffraction temperature | 290 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for all reflections | 0.1375 |
Residual factor for significantly intense reflections | 0.0596 |
Weighted residual factors for significantly intense reflections | 0.1472 |
Weighted residual factors for all reflections included in the refinement | 0.1619 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.851 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2217597.html
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