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Information card for entry 4103169
Preview
| Coordinates | 4103169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H60 N4 O7 |
|---|---|
| Calculated formula | C40 H60 N4 O7 |
| SMILES | O(C(C)(C)C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CC(C)(C)C[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CC(C)(C)C[C@@H]1C(=O)OCc1ccccc1 |
| 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 | 9.491 ± 0.003 Å |
| b | 9.624 ± 0.003 Å |
| c | 11.899 ± 0.004 Å |
| α | 94.225 ± 0.005° |
| β | 93.287 ± 0.005° |
| γ | 112.31 ± 0.005° |
| Cell volume | 998.5 ± 0.6 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 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 | 0.065 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1215 |
| Weighted residual factors for all reflections included in the refinement | 0.1294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
4103169.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4103169.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103169.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103169.cif |
| 26124 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103169 via cif-deposit CGI script. |
4103169.cif |
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Users of the data should acknowledge the original authors of the
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