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Information card for entry 7101810
Preview
Coordinates | 7101810.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H36 O2 |
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Calculated formula | C20 H36 O2 |
SMILES | OC1(CCC(C(C)(C)C)CC1)[C@@H]1CCC[C@H](C1=O)C(C)(C)C.OC1(CCC(C(C)(C)C)CC1)[C@H]1CCC[C@@H](C1=O)C(C)(C)C |
Title of publication | Reversibility in the boron-mediated ketone-ketone aldol reaction. |
Authors of publication | Cergol, Katie M; Jensen, Paul; Turner, Peter; Coster, Mark J |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2007 |
Journal issue | 13 |
Pages of publication | 1363 - 1365 |
a | 13.179 ± 0.001 Å |
b | 12.282 ± 0.001 Å |
c | 12.063 ± 0.001 Å |
α | 90° |
β | 104.982 ± 0.001° |
γ | 90° |
Cell volume | 1886.2 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0515 |
Residual factor for significantly intense reflections | 0.0411 |
Weighted residual factors for significantly intense reflections | 0.1114 |
Weighted residual factors for all reflections included in the refinement | 0.123 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/7101810.html
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