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Information card for entry 4027760
Preview
| Coordinates | 4027760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | KA254, A enantiomer |
|---|---|
| Chemical name | [(1R,2S,5R,6S,7R)-2-(4-bromophenyl)-7-(diethylamino)-3- oxabicyclo[3.2.0]heptan-6-yl]methanol |
| Formula | C17 H24 Br N O2 |
| Calculated formula | C17 H24 Br N O2 |
| SMILES | [C@@H]12[C@H](OC[C@@H]1[C@@H]([C@H]2N(CC)CC)CO)c1ccc(Br)cc1 |
| Title of publication | Diastereoselective Multicomponent Cascade Reaction Leading to [3.2.0]-Heterobicyclic Compounds |
| Authors of publication | Kerti Ausmees; Kadri Kriis; Tõnis Pehk; Franz Werner; Ivar Järving; Margus Lopp; Tõnis Kanger |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 10680 - 10687 |
| a | 8.9677 ± 0.0009 Å |
| b | 5.2389 ± 0.0007 Å |
| c | 17.839 ± 0.002 Å |
| α | 90° |
| β | 94.853 ± 0.004° |
| γ | 90° |
| Cell volume | 835.09 ± 0.17 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.902 |
| 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. |
4027760.cif |
| 178456 | 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 4/02/77. |
4027760.cif |
| 81846 | 2013-04-17 | cif/ Adding structures of 4027760 via cif-deposit CGI script. |
4027760.cif |
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Users of the data should acknowledge the original authors of the
structural data.