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Information card for entry 1547361
Preview
| Coordinates | 1547361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H29 Cl2 I N2 O7 |
|---|---|
| Calculated formula | C27 H29 Cl2 I N2 O7 |
| SMILES | I[C@@H]1[C@H](NC(=O)OCC2c3ccccc3c3ccccc23)C(=O)N[C@@H](CC[C@H]1OC(=O)C)C(=O)OC.ClCCl |
| Title of publication | Peptidomimetic Synthesis by Way of Diastereoselective Iodoacetoxylation and Transannular Amidation of 7-9-Membered Lactams. |
| Authors of publication | Atmuri, N. D. Prasad; Reilley, David J.; Lubell, William D. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 19 |
| Pages of publication | 5066 - 5069 |
| a | 22.1529 ± 0.0011 Å |
| b | 9.8472 ± 0.0005 Å |
| c | 15.6753 ± 0.0008 Å |
| α | 90° |
| β | 121.483 ± 0.002° |
| γ | 90° |
| Cell volume | 2916.1 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.08 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1517 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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 |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547361.cif |
| 202814 | 2017-11-07 | cif/ Updating files of 1547358, 1547359, 1547360, 1547361, 1547362, 1547363, 1547364 Original log message: Adding full bibliography for 1547358--1547364.cif. |
1547361.cif |
| 201320 | 2017-09-27 | cif/ Adding structures of 1547361 via cif-deposit CGI script. |
1547361.cif |
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Users of the data should acknowledge the original authors of the
structural data.