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Information card for entry 4120622
Preview
| Coordinates | 4120622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H22 O3 |
|---|---|
| Calculated formula | C21 H22 O3 |
| SMILES | [C@@]12(CCC[C@H]1c1ccccc1[C@]2(C)C(=O)OCc1ccccc1)O.[C@]12(CCC[C@@H]1c1ccccc1[C@@]2(C)C(=O)OCc1ccccc1)O |
| Title of publication | Formal Carbene Insertion into C-C Bond: Rh(I)-Catalyzed Reaction of Benzocyclobutenols with Diazoesters. |
| Authors of publication | Xia, Ying; Liu, Zhenxing; Liu, Zhen; Ge, Rui; Ye, Fei; Hossain, Mohammad; Zhang, Yan; Wang, Jianbo |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 8 |
| Pages of publication | 3013 |
| a | 11.7262 ± 0.0005 Å |
| b | 10.4463 ± 0.0004 Å |
| c | 14.7106 ± 0.0007 Å |
| α | 90° |
| β | 106.804 ± 0.005° |
| γ | 90° |
| Cell volume | 1725.04 ± 0.14 Å3 |
| Cell temperature | 289.94 ± 0.1 K |
| Ambient diffraction temperature | 289.94 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120622.cif |
| 178983 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06. |
4120622.cif |
| 106630 | 2014-03-15 | cif/ Adding structures of 4120622 via cif-deposit CGI script. |
4120622.cif |
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Users of the data should acknowledge the original authors of the
structural data.