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Information card for entry 4123023
Preview
| Coordinates | 4123023.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 N2 O4 |
|---|---|
| Calculated formula | C20 H22 N2 O4 |
| SMILES | N1=C(C[C@@H](CC(=O)N1C(=O)OC(C)(C)C)c1occc1)c1ccccc1 |
| Title of publication | N-Heterocyclic Carbene Catalyzed Switchable Reactions of Enals with Azoalkenes: Formal [4 + 3] and [4 + 1] Annulations for the Synthesis of 1,2-Diazepines and Pyrazoles. |
| Authors of publication | Guo, Chang; Sahoo, Basudev; Daniliuc, Constantin G.; Glorius, Frank |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Pages of publication | 141203132036004 |
| a | 5.8916 ± 0.0003 Å |
| b | 11.8596 ± 0.0005 Å |
| c | 25.8111 ± 0.0011 Å |
| α | 90° |
| β | 92.489 ± 0.003° |
| γ | 90° |
| Cell volume | 1801.77 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0762 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123023.cif |
| 179032 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30. |
4123023.cif |
| 128272 | 2014-12-06 | cif/ Adding structures of 4123023 via cif-deposit CGI script. |
4123023.cif |
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Users of the data should acknowledge the original authors of the
structural data.