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Information card for entry 4029371
Preview
Coordinates | 4029371.cif |
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Original paper (by DOI) | HTML |
Formula | C33 H46 N6 O7 |
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Calculated formula | C33 H46 N6 O7 |
SMILES | O(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N |
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 | 11.357 ± 0.002 Å |
b | 16.271 ± 0.003 Å |
c | 18.895 ± 0.004 Å |
α | 80.846 ± 0.004° |
β | 87.004 ± 0.004° |
γ | 89.866 ± 0.004° |
Cell volume | 3442.4 ± 1.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0952 |
Residual factor for significantly intense reflections | 0.0513 |
Weighted residual factors for significantly intense reflections | 0.0967 |
Weighted residual factors for all reflections included in the refinement | 0.1082 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.872 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4029371.html
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Users of the data should acknowledge the original authors of the
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