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Information card for entry 1547360
Preview
| Coordinates | 1547360.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 I N3 O7 S |
|---|---|
| Calculated formula | C15 H16 I N3 O7 S |
| SMILES | I[C@H]1[C@@H](C(=O)N2[C@H]1CC[C@H]2C(=O)OC)NS(=O)(=O)c1c(N(=O)=O)cccc1 |
| 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 | 5.3844 ± 0.0004 Å |
| b | 21.4986 ± 0.0016 Å |
| c | 8.2956 ± 0.0006 Å |
| α | 90° |
| β | 106.438 ± 0.004° |
| γ | 90° |
| Cell volume | 921.02 ± 0.12 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0732 |
| Residual factor for significantly intense reflections | 0.0712 |
| Weighted residual factors for significantly intense reflections | 0.1855 |
| Weighted residual factors for all reflections included in the refinement | 0.1874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1547360.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. |
1547360.cif |
| 201319 | 2017-09-27 | cif/ Adding structures of 1547360 via cif-deposit CGI script. |
1547360.cif |
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Users of the data should acknowledge the original authors of the
structural data.