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Information card for entry 2208667
Preview
Coordinates | 2208667.cif |
---|---|
Structure factors | 2208667.hkl |
Original IUCr paper | HTML |
Chemical name | (2RS,3SR,6SR)-3-ethyl-2,6-diphenyl-1-phenylacetyl-4-piperidone |
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Formula | C27 H27 N O2 |
Calculated formula | C27 H27 N O2 |
SMILES | N1([C@@H](c2ccccc2)[C@H](CC)C(=O)C[C@H]1c1ccccc1)C(=O)Cc1ccccc1.N1([C@H](c2ccccc2)[C@@H](CC)C(=O)C[C@@H]1c1ccccc1)C(=O)Cc1ccccc1 |
Title of publication | Conformational isomers in (2<i>RS</i>,3<i>SR</i>,6<i>SR</i>)-3-ethyl-2,6-diphenyl-1-phenylacetyl-4-piperidone determined from synchrotron data at 120 K |
Authors of publication | Thanikasalam, Kanagasabapathy; Jeyaraman, Ramasubbu; Panchanatheswaran, Krishnaswamy; Low, John N.; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 4 |
Pages of publication | o1452 - o1454 |
a | 19.355 ± 0.006 Å |
b | 22.944 ± 0.008 Å |
c | 9.959 ± 0.003 Å |
α | 90° |
β | 97.905 ± 0.006° |
γ | 90° |
Cell volume | 4381 ± 2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.1975 |
Residual factor for significantly intense reflections | 0.1075 |
Weighted residual factors for significantly intense reflections | 0.2757 |
Weighted residual factors for all reflections included in the refinement | 0.3382 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.6712 Å |
Diffraction radiation type | synchrotron |
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/2208667.html
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