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Information card for entry 4025868
Preview
Coordinates | 4025868.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H31 Cl3 O4 |
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Calculated formula | C21 H31 Cl3 O4 |
SMILES | [C@@]12([C@@]3(C[C@@H](CC1)C(=C)C)O[C@]1([C@](C[C@@H](CC1)C(=C)C)(O3)O)CC2)O.C(Cl)(Cl)Cl |
Title of publication | Total Synthesis of (+)-Cymbodiacetal: A Re-evaluation of the Biomimetic Route |
Authors of publication | Maliha Uroos; William Lewis; Alexander J. Blake; Christopher J. Hayes |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 8465 - 8470 |
a | 5.8952 ± 0.0002 Å |
b | 10.8623 ± 0.0006 Å |
c | 17.4689 ± 0.0008 Å |
α | 88.961 ± 0.004° |
β | 81.329 ± 0.004° |
γ | 87.944 ± 0.004° |
Cell volume | 1105.04 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0995 |
Residual factor for significantly intense reflections | 0.0938 |
Weighted residual factors for significantly intense reflections | 0.272 |
Weighted residual factors for all reflections included in the refinement | 0.295 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.41 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025868.html
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