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Information card for entry 2243667
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| Coordinates | 2243667.cif |
|---|---|
| Structure factors | 2243667.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | II |
|---|---|
| Chemical name | <i>cis</i>-4-(4-Bromophenyl)-13-methyl-1,10-dioxacyclotridec-5-ene-2,9-dione |
| Formula | C18 H21 Br O4 |
| Calculated formula | C18 H21 Br O4 |
| SMILES | Brc1ccc([C@H]2CC(=O)O[C@H](CCOC(=O)CC/C=C/2)C)cc1.Brc1ccc([C@@H]2CC(=O)O[C@@H](CCOC(=O)CC/C=C/2)C)cc1 |
| 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 | 15.3128 ± 0.0003 Å |
| b | 5.55594 ± 0.00011 Å |
| c | 20.5689 ± 0.0004 Å |
| α | 90° |
| β | 95.7658 ± 0.0018° |
| γ | 90° |
| Cell volume | 1741.09 ± 0.06 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0273 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0614 |
| Weighted residual factors for all reflections included in the refinement | 0.0616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2243667.cif 2243667.hkl |
| 259018 | 2020-11-07 | cif/ hkl/ Adding structures of 2243666, 2243667, 2243668 via cif-deposit CGI script. |
2243667.cif 2243667.hkl |
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Users of the data should acknowledge the original authors of the
structural data.