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Information card for entry 4027890
Preview
Coordinates | 4027890.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H30 N2 O3 |
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Calculated formula | C21 H30 N2 O3 |
SMILES | O(C(C)(C)C)C(=O)N1CC[C@]([C@H](C1)C)(C#N)c1cc(OC(C)C)ccc1.O(C(C)(C)C)C(=O)N1CC[C@@]([C@@H](C1)C)(C#N)c1cc(OC(C)C)ccc1 |
Title of publication | Diastereoselective Syntheses of (3R*,4R*)- and (3R*,4S*)-4-Aryl-3-methyl-4-piperidinemethanol and Fluoro Analogues |
Authors of publication | Sébastien Schmitt; Richard C. D. Brown; Cécile Perrio |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 1222 - 1229 |
a | 11.523 ± 0.004 Å |
b | 20.652 ± 0.006 Å |
c | 9.308 ± 0.003 Å |
α | 90° |
β | 112.905 ± 0.005° |
γ | 90° |
Cell volume | 2040.4 ± 1.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1862 |
Residual factor for significantly intense reflections | 0.1226 |
Weighted residual factors for significantly intense reflections | 0.1956 |
Weighted residual factors for all reflections included in the refinement | 0.2219 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
Diffraction radiation wavelength | 0.71075 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/4027890.html
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Users of the data should acknowledge the original authors of the
structural data.