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Information card for entry 2205878
Preview
Coordinates | 2205878.cif |
---|---|
Structure factors | 2205878.hkl |
Original IUCr paper | HTML |
Chemical name | 33,5,9,12-Tetra-tert-butyl-10,14-dicyclohexyl-2,8- dioxatetracyclo[5.4.0.2^1,9^.1^3,7^]tetradeca-4,12-diene-6,11-dione |
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Formula | C40 H62 O4 |
Calculated formula | C40 H62 O4 |
SMILES | [C@]123O[C@@]4(C=C(C(=O)[C@@]1(O[C@@]([C@@H](C2=O)C1CCCCC1)(C=C3C(C)(C)C)C(C)(C)C)[C@H]4C1CCCCC1)C(C)(C)C)C(C)(C)C.[C@@]123O[C@]4(C=C(C(=O)[C@]1(O[C@]([C@H](C2=O)C1CCCCC1)(C=C3C(C)(C)C)C(C)(C)C)[C@@H]4C1CCCCC1)C(C)(C)C)C(C)(C)C |
Title of publication | 3,5,9,12-Tetra-<i>tert</i>-butyl-10,14-dicyclohexyl-2,8-dioxatetracyclo[5.4.0.2^1,9^.1^3,7^]tetradeca-4,12-diene-6,11-dione |
Authors of publication | Meindl, Kathrin; Maslovskaya, Lidiya A.; Noltemeyer, Mathias; Savchenko, Andrei I. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 6 |
Pages of publication | o1950 - o1952 |
a | 10.006 ± 0.002 Å |
b | 10.801 ± 0.002 Å |
c | 17.705 ± 0.004 Å |
α | 89.63 ± 0.03° |
β | 83.97 ± 0.03° |
γ | 69.75 ± 0.03° |
Cell volume | 1784.3 ± 0.7 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0666 |
Residual factor for significantly intense reflections | 0.0525 |
Weighted residual factors for significantly intense reflections | 0.1293 |
Weighted residual factors for all reflections included in the refinement | 0.1428 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
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/2205878.html
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