Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504597
Preview
| Coordinates | 1504597.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H39 F3 N4 O7 S |
|---|---|
| Calculated formula | C37 H39 F3 N4 O7 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.O(c1cc([nH+]c2c1ccc1c(OCC(C)C)cc(nc21)C(=O)N[C@H](C)c1ccccc1)C(=O)Nc1ccccc1)CC(C)C |
| Title of publication | Chiral induction in phenanthroline-derived oligoamide foldamers: an acid- and base-controllable switch in helical molecular strands. |
| Authors of publication | Hu, Hai-Yu; Xiang, Jun-Feng; Yang, Yong; Chen, Chuan-Feng |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 1275 - 1278 |
| a | 11.593 ± 0.002 Å |
| b | 11.938 ± 0.002 Å |
| c | 14.843 ± 0.003 Å |
| α | 103.82 ± 0.03° |
| β | 93.69 ± 0.03° |
| γ | 108.25 ± 0.03° |
| Cell volume | 1872.7 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1726 |
| Residual factor for significantly intense reflections | 0.0828 |
| Weighted residual factors for significantly intense reflections | 0.1642 |
| Weighted residual factors for all reflections included in the refinement | 0.1923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.891 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504597.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504597.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504597.cif |
| 42210 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504597 via cif-deposit CGI script. |
1504597.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.