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Information card for entry 1555331
Preview
| Coordinates | 1555331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 N2 O2 |
|---|---|
| Calculated formula | C18 H22 N2 O2 |
| SMILES | C1CC2(CC1)C(=O)/C(=C/N(C)C)OC\2=N/c1ccc(C)cc1 |
| Title of publication | Phenyliodine(III) Diacetate Mediated Oxidative Cyclization of 1-Alkenoyl-1-carbamoyl Cycloalkanes: Access to Spiro-Fused Dihydrofuran-3(2H)-ones. |
| Authors of publication | Yuan, Jingwen; Zhang, Qian; Yu, Mangfei; Huang, Peng; Zhang, Rui; Dong, Dewen |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 20 |
| Pages of publication | 5012 - 5015 |
| a | 8.34 ± 0.011 Å |
| b | 25.16 ± 0.03 Å |
| c | 8.134 ± 0.01 Å |
| α | 90° |
| β | 109.63 ± 0.02° |
| γ | 90° |
| Cell volume | 1608 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.2259 |
| Residual factor for significantly intense reflections | 0.0841 |
| Weighted residual factors for significantly intense reflections | 0.2134 |
| Weighted residual factors for all reflections included in the refinement | 0.3043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1555331.cif |
| 238496 | 2019-11-24 | cif/ Adding structures of 1555331 via cif-deposit CGI script. |
1555331.cif |
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Users of the data should acknowledge the original authors of the
structural data.