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Information card for entry 2208666
Preview
Coordinates | 2208666.cif |
---|---|
Structure factors | 2208666.hkl |
Original IUCr paper | HTML |
Chemical name | 1-Benzyl-2-[(2RS,3SR,6SR)-3-methyl-4-oxo-2,6-diphenylpiperidin-1-ylcarbonyl]- 2-phenylethenyl phenylacetate |
---|---|
Formula | C42 H37 N O4 |
Calculated formula | C42 H37 N O4 |
SMILES | C(=C(c1ccccc1)\C(=O)N1[C@@H](c2ccccc2)[C@H](C)C(=O)C[C@H]1c1ccccc1)(Cc1ccccc1)\OC(=O)Cc1ccccc1.C(=C(c1ccccc1)\C(=O)N1[C@H](c2ccccc2)[C@@H](C)C(=O)C[C@@H]1c1ccccc1)(Cc1ccccc1)\OC(=O)Cc1ccccc1 |
Title of publication | 1-Benzyl-2-[(2<i>RS</i>,3<i>SR</i>,6<i>SR</i>)-3-methyl-4-oxo-2,6-diphenylpiperidin-1-ylcarbonyl]-2-phenylethenyl phenylacetate |
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 | o1443 - o1445 |
a | 9.3027 ± 0.0003 Å |
b | 12.1333 ± 0.0005 Å |
c | 14.5927 ± 0.0006 Å |
α | 88.751 ± 0.0017° |
β | 78.574 ± 0.003° |
γ | 85.653 ± 0.002° |
Cell volume | 1609.79 ± 0.11 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.123 |
Residual factor for significantly intense reflections | 0.0624 |
Weighted residual factors for significantly intense reflections | 0.1298 |
Weighted residual factors for all reflections included in the refinement | 0.1529 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
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/2208666.html
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