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Information card for entry 1552565
Preview
| Coordinates | 1552565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H26 N2 O4 |
|---|---|
| Calculated formula | C24 H26 N2 O4 |
| SMILES | O=C1N2[C@@H](CC[C@@H]1NC(=O)Cc1ccccc1)CC[C@H]2C(=O)OCc1ccccc1 |
| Title of publication | Paired Utility of Aza-Amino Acyl Proline and Indolizidinone Amino Acid Residues for Peptide Mimicry: Conception of Prostaglandin F2α Receptor Allosteric Modulators That Delay Preterm Birth. |
| Authors of publication | Mir, Fatemeh M.; Atmuri, N. D. Prasad; Bourguet, Carine B.; Fores, Jennifer Rodon; Hou, Xin; Chemtob, Sylvain; Lubell, William D. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2019 |
| Journal volume | 62 |
| Journal issue | 9 |
| Pages of publication | 4500 - 4525 |
| a | 11.4081 ± 0.0012 Å |
| b | 16.2769 ± 0.0016 Å |
| c | 12.6451 ± 0.0018 Å |
| α | 90° |
| β | 116.589 ± 0.004° |
| γ | 90° |
| Cell volume | 2099.7 ± 0.4 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.157 |
| Residual factor for significantly intense reflections | 0.1453 |
| Weighted residual factors for significantly intense reflections | 0.3377 |
| Weighted residual factors for all reflections included in the refinement | 0.3547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.571 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| 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. |
1552565.cif |
| 222075 | 2019-11-04 | cif/ Adding structures of 1552565 via cif-deposit CGI script. |
1552565.cif |
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Users of the data should acknowledge the original authors of the
structural data.