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Information card for entry 4029370
Preview
Coordinates | 4029370.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H52 N8 O8 |
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Calculated formula | C27 H52 N8 O8 |
SMILES | CCNC(=O)N[C@](C(C)C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(=O)N.O |
Title of publication | Engineering the Structure of an N-Terminal β-Turn To Maximize Screw-Sense Preference in Achiral Helical Peptide Chains. |
Authors of publication | De Poli, Matteo; Byrne, Liam; Brown, Robert A.; Solà, Jordi; Castellanos, Alejandro; Boddaert, Thomas; Wechsel, Romina; Beadle, Jonathan D.; Clayden, Jonathan |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 10 |
Pages of publication | 4659 - 4675 |
a | 11.5859 ± 0.0005 Å |
b | 9.585 ± 0.0004 Å |
c | 16.5938 ± 0.0008 Å |
α | 90° |
β | 108.615 ± 0.002° |
γ | 90° |
Cell volume | 1746.35 ± 0.14 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0476 |
Residual factor for significantly intense reflections | 0.0447 |
Weighted residual factors for significantly intense reflections | 0.1186 |
Weighted residual factors for all reflections included in the refinement | 0.1204 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
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/4029370.html
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Users of the data should acknowledge the original authors of the
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