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Information card for entry 4021882
Preview
| Coordinates | 4021882.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H42 Br N3 O3 |
|---|---|
| Calculated formula | C39 H42 Br N3 O3 |
| SMILES | Br/C(=C\c1ccccc1)[C@H]1OC2(N(C)[C@@H]([C@H](N2C)c2ccccc2)c2ccccc2)N(Cc2ccccc2)[C@@H]1C(=O)OC(C)(C)C.Br/C(=C\c1ccccc1)[C@@H]1OC2(N(C)[C@H]([C@@H](N2C)c2ccccc2)c2ccccc2)N(Cc2ccccc2)[C@H]1C(=O)OC(C)(C)C |
| Title of publication | Guanidinium Ylide Mediated Aziridination: Identification of a Spiro Imidazolidine-Oxazolidine Intermediate |
| Authors of publication | Wannaporn Disadee; Tsutomu Ishikawa; Masatoshi Kawahata; Kentaro Yamaguchi |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 6600 - 6603 |
| a | 9.1682 ± 0.0014 Å |
| b | 13.934 ± 0.002 Å |
| c | 14.818 ± 0.002 Å |
| α | 103.742 ± 0.002° |
| β | 102.728 ± 0.002° |
| γ | 103.863 ± 0.002° |
| Cell volume | 1706.3 ± 0.4 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
4021882.cif |
| 178396 | 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 4/02/19. |
4021882.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4021882.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021882.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021882.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4021882.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021882.cif |
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Users of the data should acknowledge the original authors of the
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