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Information card for entry 4103168
Preview
| Coordinates | 4103168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H65 Cl3 N4 O7 |
|---|---|
| Calculated formula | C39 H65 Cl3 N4 O7 |
| SMILES | O(C(C)(C)C)C(=O)N[C@H]1CC(C)(C)C[C@@H]1C(=O)N[C@H]1CC(C)(C)C[C@@H]1C(=O)N[C@H]1CC(C)(C)C[C@@H]1C(=O)N[C@H]1CC(C)(C)C[C@@H]1C(=O)OC.C(Cl)(Cl)Cl |
| Title of publication | Crystallographic Characterization of 12-Helical Secondary Structure in β-Peptides Containing Side Chain Groups |
| Authors of publication | Soo Hyuk Choi; Ilia A. Guzei; Lara C. Spencer; Samuel H. Gellman |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 13879 - 13885 |
| a | 10.5593 ± 0.0002 Å |
| b | 18.815 ± 0.0004 Å |
| c | 22.6797 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4505.85 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103168.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4103168.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103168.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103168.cif |
| 26123 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103168 via cif-deposit CGI script. |
4103168.cif |
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Users of the data should acknowledge the original authors of the
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