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Information card for entry 7228851
Preview
| Coordinates | 7228851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H18 Cl N3 O2 |
|---|---|
| Calculated formula | C28 H18 Cl N3 O2 |
| SMILES | Clc1ccc(c2c(c(c(c(N)c2C#N)C#N)C(=O)c2ccccc2)c2ccc(OC)cc2)cc1 |
| Title of publication | DBU-mediated [4 + 2] annulations of donor–acceptor cyclopropanes with 3-aryl-2-cyanoacrylates for the synthesis of fully substituted anilines |
| Authors of publication | Liu, Jiaming; Qian, Siran; Su, Zhenjie; Wang, Cunde |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 61 |
| Pages of publication | 38342 |
| a | 11.579 ± 0.003 Å |
| b | 12.312 ± 0.003 Å |
| c | 17.454 ± 0.004 Å |
| α | 90° |
| β | 107.948 ± 0.01° |
| γ | 90° |
| Cell volume | 2367.2 ± 1 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| 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 | 0.0785 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228851.cif |
| 199512 | 2017-08-04 | cif/ Adding structures of 7228850, 7228851 via cif-deposit CGI script. |
7228851.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.