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Information card for entry 1554392
Preview
| Coordinates | 1554392.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H21 Cl N2 O2 |
|---|---|
| Calculated formula | C30 H21 Cl N2 O2 |
| SMILES | Clc1c(C2N=C(N(C32C(=O)c2c(C3=O)cccc2)Cc2ccccc2)c2ccccc2)cccc1 |
| Title of publication | Solvent-free N-iodosuccinimide-promoted synthesis of spiroimidazolines from alkenes and amidines under ball-milling conditions |
| Authors of publication | Xu, Hui; Chen, Kuan; Liu, Hong-Wei; Wang, Guan-Wu |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 19 |
| Pages of publication | 2864 |
| a | 8.5511 ± 0.0003 Å |
| b | 10.4286 ± 0.0003 Å |
| c | 14.3935 ± 0.0004 Å |
| α | 88.875 ± 0.002° |
| β | 87.601 ± 0.002° |
| γ | 68.209 ± 0.003° |
| Cell volume | 1190.78 ± 0.07 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0501 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.127 |
| Weighted residual factors for all reflections included in the refinement | 0.1306 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554392.cif |
| 237183 | 2019-11-24 | cif/ Adding structures of 1554392 via cif-deposit CGI script. |
1554392.cif |
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Users of the data should acknowledge the original authors of the
structural data.