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Information card for entry 7120718
Preview
| Coordinates | 7120718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H22 Cl F3 N2 O4 |
|---|---|
| Calculated formula | C28 H22 Cl F3 N2 O4 |
| SMILES | Clc1cc2c(N(Cc3ccc(cc3)OC)C(=O)N3C(=O)C=C(C[C@]23C(F)(F)F)c2cc(ccc2)OC)cc1 |
| Title of publication | N-Heterocyclic carbene-catalyzed [4+2] annulation of β-methyl enals and cyclic trifluoromethyl ketimines for the asymmetric synthesis of dihydroquinazolinone derivatives |
| Authors of publication | Enders, Dieter; Liu, Qiang; Chen, Xiang-Yu; Li, Sun; Jafari, Ehsan; Raabe, Gerhard |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 9.1393 ± 0.0003 Å |
| b | 11.0094 ± 0.0003 Å |
| c | 24.6538 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2480.62 ± 0.13 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections | 0.042 |
| Weighted residual factors for all reflections included in the refinement | 0.042 |
| Goodness-of-fit parameter for all reflections | 0.987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7120718.cif |
| 201489 | 2017-09-29 | cif/ Adding structures of 7120718 via cif-deposit CGI script. |
7120718.cif |
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Users of the data should acknowledge the original authors of the
structural data.