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Information card for entry 1555449
Preview
| Coordinates | 1555449.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H30 O2 |
|---|---|
| Calculated formula | C20 H30 O2 |
| SMILES | O=C1O[C@H]([C@@]2([C@H]3CCCC(=C)[C@]3(C)CC[C@H]2C)C)CC(=C1)C |
| Title of publication | Scopariusicides, Novel Unsymmetrical Cyclobutanes: Structural Elucidation and Concise Synthesis by a Combination of Intermolecular [2 + 2] Cycloaddition and C-H Functionalization. |
| Authors of publication | Zhou, Min; Li, Xing-Ren; Tang, Jian-Wei; Liu, Yang; Li, Xiao-Nian; Wu, Bin; Qin, Hong-Bo; Du, Xue; Li, Li-Mei; Wang, Wei-Guang; Pu, Jian-Xin; Sun, Han-Dong |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 24 |
| Pages of publication | 6062 - 6065 |
| a | 20.0748 ± 0.0007 Å |
| b | 6.8584 ± 0.0003 Å |
| c | 25.9078 ± 0.0009 Å |
| α | 90° |
| β | 106.399 ± 0.001° |
| γ | 90° |
| Cell volume | 3421.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0948 |
| Residual factor for significantly intense reflections | 0.0936 |
| Weighted residual factors for significantly intense reflections | 0.2628 |
| Weighted residual factors for all reflections included in the refinement | 0.2745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.387 |
| Diffraction radiation wavelength | 1.54178 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. |
1555449.cif |
| 238694 | 2019-11-24 | cif/ Adding structures of 1555449 via cif-deposit CGI script. |
1555449.cif |
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Users of the data should acknowledge the original authors of the
structural data.