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Information card for entry 1542582
Preview
| Coordinates | 1542582.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (S)-({2-[1-(benzyl)pyrrolidine-2-carboxamide]-phenyl}phenylmethylene)-(S)-pentenylglycinato-N,N',N?,O}nickel(II) |
|---|---|
| Formula | C32 H33 N3 Ni O3 |
| Calculated formula | C32 H33 N3 Ni O3 |
| Title of publication | Hydrocarbon constrained peptides ‒ understanding preorganisation and binding affinity |
| Authors of publication | Miles, Jennifer A.; Yeo, David J.; Rowell, Philip; Rodriguez-Marin, Silvia; Pask, Christopher M.; Warriner, Stuart L.; Edwards, Thomas A.; Wilson, Andrew J. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 6 |
| Pages of publication | 3694 |
| a | 11.0798 ± 0.00008 Å |
| b | 21.9977 ± 0.00013 Å |
| c | 11.88015 ± 0.00009 Å |
| α | 90° |
| β | 102.003 ± 0.0007° |
| γ | 90° |
| Cell volume | 2832.25 ± 0.03 Å3 |
| Cell temperature | 99.9 ± 0.3 K |
| Ambient diffraction temperature | 99.9 ± 0.3 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0285 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185140 (current) | 2016-08-07 | cif/ Updating files of 1542582 Original log message: Adding full bibliography for 1542582.cif. |
1542582.cif |
| 177072 | 2016-03-01 | cif/ Adding structures of 1542582 via cif-deposit CGI script. |
1542582.cif |
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Users of the data should acknowledge the original authors of the
structural data.