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Information card for entry 4027445
Preview
| Coordinates | 4027445.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H21 N O5 |
|---|---|
| Calculated formula | C16 H21 N O5 |
| SMILES | C1CCC2=C3[C@](CC2)(C[C@@H](C(=O)N13)CC(=O)O)C(=O)OCC.C1CCC2=C3[C@@](CC2)(C[C@H](C(=O)N13)CC(=O)O)C(=O)OCC |
| Title of publication | Assembly of Four Diverse Heterocyclic Libraries Enabled by Prins Cyclization, Au-Catalyzed Enyne Cycloisomerization, and Automated Amide Synthesis |
| Authors of publication | Jiayue Cui; David I. Chai; Christopher Miller; Jason Hao; Christopher Thomas; JingQi Wang; Karl A. Scheidt; Sergey A. Kozmin |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 7435 - 7470 |
| a | 10.503 ± 0.003 Å |
| b | 12.281 ± 0.003 Å |
| c | 11.173 ± 0.003 Å |
| α | 90° |
| β | 100.114 ± 0.005° |
| γ | 90° |
| Cell volume | 1418.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.114 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.745 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027445.cif |
| 178453 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74. |
4027445.cif |
| 81527 | 2013-04-15 | cif/ Adding structures of 4027445 via cif-deposit CGI script. |
4027445.cif |
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Users of the data should acknowledge the original authors of the
structural data.