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Information card for entry 1506052
Preview
| Coordinates | 1506052.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H25 I N2 O5 |
|---|---|
| Calculated formula | C16 H25 I N2 O5 |
| SMILES | I[C@H]1[C@H]2N([C@@H](CC2)C(=O)OC)C(=O)[C@H](CC1)NC(=O)OC(C)(C)C |
| Title of publication | From macrocycle dipeptide lactams to azabicyclo[X.Y.0]alkanone amino acids: a transannular cyclization route for peptide mimic synthesis. |
| Authors of publication | Surprenant, Simon; Lubell, William D. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 13 |
| Pages of publication | 2851 - 2854 |
| a | 11.6497 ± 0.0011 Å |
| b | 5.8377 ± 0.0006 Å |
| c | 13.4469 ± 0.0014 Å |
| α | 90° |
| β | 100.394 ± 0.005° |
| γ | 90° |
| Cell volume | 899.48 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1059 |
| Residual factor for significantly intense reflections | 0.0998 |
| Weighted residual factors for significantly intense reflections | 0.2443 |
| Weighted residual factors for all reflections included in the refinement | 0.2546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506052.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506052.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506052.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506052.cif |
| 47957 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506051, 1506052 via cif-deposit CGI script. |
1506052.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.