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Information card for entry 1559762
Preview
| Coordinates | 1559762.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H21 N3 O2 |
|---|---|
| Calculated formula | C15 H21 N3 O2 |
| SMILES | O=C1N([C@@]2(C(N1[C@@H](CCc1c2cccc1)C)=N)C)C.O.O=C1N([C@]2(C(N1[C@H](CCc1c2cccc1)C)=N)C)C.O |
| Title of publication | Hydantoin-bridged medium ring scaffolds by migratory insertion of urea-tethered nitrile anions into aromatic C-N bonds. |
| Authors of publication | Millward, Makenzie J.; Ellis, Emily; Ward, John W.; Clayden, Jonathan |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 2091 - 2096 |
| a | 7.1405 ± 0.0003 Å |
| b | 8.577 ± 0.0004 Å |
| c | 11.9704 ± 0.0006 Å |
| α | 73.957 ± 0.003° |
| β | 88.399 ± 0.003° |
| γ | 78.976 ± 0.003° |
| Cell volume | 691.32 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267082 (current) | 2021-07-05 | cif/ Updating files of 1559758, 1559759, 1559760, 1559761, 1559762, 1559763, 1559764, 1559765, 1559766, 1559767 Original log message: Adding full bibliography for 1559758--1559767.cif. |
1559762.cif |
| 262539 | 2021-03-05 | cif/ Updating files of 1559758, 1559759, 1559760, 1559761, 1559762, 1559763, 1559764, 1559765, 1559766, 1559767 Original log message: Adding full bibliography for 1559758--1559767.cif. |
1559762.cif |
| 259883 | 2020-12-15 | cif/ Adding structures of 1559758, 1559759, 1559760, 1559761, 1559762, 1559763, 1559764, 1559765, 1559766, 1559767 via cif-deposit CGI script. |
1559762.cif |
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Users of the data should acknowledge the original authors of the
structural data.