Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243668
Preview
| Coordinates | 2243668.cif |
|---|---|
| Structure factors | 2243668.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | III |
|---|---|
| Chemical name | <i>trans</i>-11-Methyl-4-phenyl-1,10-dioxacyclotridec-5-ene-2,9-dione |
| Formula | C18 H22 O4 |
| Calculated formula | C18 H22 O4 |
| SMILES | O1C(=O)C[C@@H](/C=C/CCC(=O)O[C@H](CC1)C)c1ccccc1.O1C(=O)C[C@H](/C=C/CCC(=O)O[C@@H](CC1)C)c1ccccc1 |
| Title of publication | Structures of three disubstituted [13]-macrodilactones reveal effects of substitution on macrocycle conformation |
| Authors of publication | Rutledge, Kelli M.; Griesbach, Caleb; Mercado, Brandon Q.; Peczuh, Mark W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 1617 - 1623 |
| a | 11.2952 ± 0.0008 Å |
| b | 20.9595 ± 0.0015 Å |
| c | 6.684 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1582.4 ± 0.2 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1228 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.149 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243668.cif 2243668.hkl |
| 259018 | 2020-11-07 | cif/ hkl/ Adding structures of 2243666, 2243667, 2243668 via cif-deposit CGI script. |
2243668.cif 2243668.hkl |
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.