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Information card for entry 4118490
Preview
| Coordinates | 4118490.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | YMW-VI-122 |
|---|---|
| Chemical name | toste61 |
| Formula | C21 H20 Br N O |
| Calculated formula | C21 H20 Br N O |
| SMILES | [C@]12([C@H](CCC=CCC1)Br)c1ccccc1N=C(c1ccccc1)O2 |
| Title of publication | Enantioselective Halocyclization Using Reagents Tailored for Chiral Anion Phase-Transfer Catalysis |
| Authors of publication | Yi-Ming Wang; Jeffrey Wu; Christina Hoong; Vivek Rauniyar; F. Dean Toste |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 12928 - 12931 |
| a | 12.0602 ± 0.0011 Å |
| b | 18.0394 ± 0.0017 Å |
| c | 7.8387 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1705.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0241 |
| Residual factor for significantly intense reflections | 0.0218 |
| Weighted residual factors for significantly intense reflections | 0.0473 |
| Weighted residual factors for all reflections included in the refinement | 0.0482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118490.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4118490.cif |
| 178955 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/84. |
4118490.cif |
| 76027 | 2013-03-14 | cif/ Adding structures of 4118490 via cif-deposit CGI script. |
4118490.cif |
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Users of the data should acknowledge the original authors of the
structural data.