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Information card for entry 1513782
Preview
Coordinates | 1513782.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H27 N O2 |
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Calculated formula | C20 H27 N O2 |
SMILES | O=C1N2[C@@]3([C@H](CCC1)[C@@H]([C@H](O)CC3)Cc1ccccc1)CCC2.O=C1N2[C@]3([C@@H](CCC1)[C@H]([C@@H](O)CC3)Cc1ccccc1)CCC2 |
Title of publication | Probing chemical space with alkaloid-inspired libraries. |
Authors of publication | McLeod, Michael C.; Singh, Gurpreet; Plampin, 3rd, James N; Rane, Digamber; Wang, Jenna L.; Day, Victor W.; Aubé, Jeffrey |
Journal of publication | Nature chemistry |
Year of publication | 2014 |
Journal volume | 6 |
Journal issue | 2 |
Pages of publication | 133 - 140 |
a | 8.5052 ± 0.0003 Å |
b | 15.5856 ± 0.0006 Å |
c | 19.9392 ± 0.0008 Å |
α | 101.084 ± 0.001° |
β | 100.283 ± 0.002° |
γ | 90.24 ± 0.001° |
Cell volume | 2550.12 ± 0.17 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0519 |
Residual factor for significantly intense reflections | 0.0502 |
Weighted residual factors for significantly intense reflections | 0.159 |
Weighted residual factors for all reflections included in the refinement | 0.1611 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
Diffraction radiation wavelength | 1.54178 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/1513782.html
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