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Information card for entry 1552794
Preview
| Coordinates | 1552794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H32 N2 O5 |
|---|---|
| Calculated formula | C17 H32 N2 O5 |
| SMILES | CC([C@@H](C(=O)O)NC(=O)CC[C@H](C(C)C)NC(=O)OC(C)(C)C)C |
| Title of publication | Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis. |
| Authors of publication | Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, B.; Venkatesha, Manjunath A.; Grabowsky, Simon; Jelsch, Christian; Guru Row, Tayur N. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2018 |
| Journal volume | 122 |
| Journal issue | 14 |
| Pages of publication | 3665 - 3679 |
| a | 9.8681 ± 0.0014 Å |
| b | 17.5 ± 0.002 Å |
| c | 12.2922 ± 0.0012 Å |
| α | 90° |
| β | 102.706 ± 0.011° |
| γ | 90° |
| Cell volume | 2070.8 ± 0.4 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552794.cif |
| 275856 | 2022-06-07 | cif/1: Fixing Z values and formulae |
1552794.cif |
| 227426 | 2019-11-11 | cif/ Adding structures of 1552794 via cif-deposit CGI script. |
1552794.cif |
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Users of the data should acknowledge the original authors of the
structural data.