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Information card for entry 4134008
Preview
| Coordinates | 4134008.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 N2 O2 |
|---|---|
| Calculated formula | C21 H20 N2 O2 |
| SMILES | O=C1N2[C@@]3([C@H](N1Cc1ccccc1)[C@H](CC3=O)C)Cc1c2cccc1.O=C1N2[C@]3([C@@H](N1Cc1ccccc1)[C@@H](CC3=O)C)Cc1c2cccc1 |
| Title of publication | Rhodacyclopentanones as Linchpins for the Atom Economical Assembly of Diverse Polyheterocycles. |
| Authors of publication | Wang, Gang-Wei; Boyd, Olivia; Young, Tom A.; Bertrand, Sophie M.; Bower, John F. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 4 |
| Pages of publication | 1740 - 1745 |
| a | 11.7287 ± 0.0006 Å |
| b | 11.3446 ± 0.0006 Å |
| c | 12.7178 ± 0.0007 Å |
| α | 90° |
| β | 97.519 ± 0.003° |
| γ | 90° |
| Cell volume | 1677.65 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0738 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4134008.cif |
| 247527 | 2020-02-04 | cif/ Updating files of 4134008, 4134009, 4134010, 4134011, 4134012, 4134013, 4134014 Original log message: Adding full bibliography for 4134008--4134014.cif. |
4134008.cif |
| 247145 | 2020-01-24 | cif/ Adding structures of 4134008 via cif-deposit CGI script. |
4134008.cif |
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Users of the data should acknowledge the original authors of the
structural data.