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Information card for entry 7154600
Preview
| Coordinates | 7154600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H41 N O2 Se |
|---|---|
| Calculated formula | C29 H41 N O2 Se |
| SMILES | O[C@H]1[C@H](C(N2CC(O[C@H](c3ccccc3)[C@@H]([Se]c3ccccc3)C2)(C)C)(C)C)CC[C@H](C1)C |
| Title of publication | 7-endo selenocyclization reactions on chiral 3-prenyl and 3-cinnamyl-2-hydroxymethylperhydro-1,3-benzoxazine derivatives. A way to enantiopure 1,4-oxazepanes. |
| Authors of publication | Nieto, Javier; Andrés, Celia; Pérez-Encabo, Alfonso |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 34 |
| Pages of publication | 9118 - 9126 |
| a | 10.412 ± 0.003 Å |
| b | 7.85 ± 0.003 Å |
| c | 17.427 ± 0.006 Å |
| α | 90° |
| β | 105.304 ± 0.006° |
| γ | 90° |
| Cell volume | 1373.9 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0342 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.0902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154600.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7154600.cif |
| 155238 | 2015-09-08 | cif/ Updating files of 7154600, 7154601, 7154602, 7154603, 7154604, 7154605 Original log message: Adding full bibliography for 7154600--7154605.cif. |
7154600.cif |
| 152327 | 2015-07-21 | cif/ Adding structures of 7154600, 7154601, 7154602, 7154603, 7154604, 7154605 via cif-deposit CGI script. |
7154600.cif |
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Users of the data should acknowledge the original authors of the
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