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Information card for entry 7118255
Preview
| Coordinates | 7118255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1,2-dimethyl-3-methylenecyclopropyl)(6-nitrobenzo[d][1,3]dioxol-5-yl)methanol |
|---|---|
| Formula | C14 H15 N O5 |
| Calculated formula | C14 H15 N O5 |
| SMILES | c1([C@@H](O)[C@@]2(C(=C)[C@H]2C)C)c(N(=O)=O)cc2c(OCO2)c1.c1([C@H](O)[C@]2(C(=C)[C@@H]2C)C)c(N(=O)=O)cc2c(OCO2)c1 |
| Title of publication | Highly diastereoselective approach to methylenecyclopropanes via boron-homologation/allylboration sequences. |
| Authors of publication | Baumann, A. N.; Music, A.; Karaghiosoff, K.; Didier, D. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 12 |
| Pages of publication | 2529 - 2532 |
| a | 9.5866 ± 0.0004 Å |
| b | 19.5978 ± 0.0006 Å |
| c | 7.6285 ± 0.0003 Å |
| α | 90° |
| β | 111.316 ± 0.005° |
| γ | 90° |
| Cell volume | 1335.17 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0633 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118255.cif |
| 175869 | 2016-02-04 | cif/ Updating files of 7118255 Original log message: Adding full bibliography for 7118255.cif. |
7118255.cif |
| 173477 | 2016-01-05 | cif/ Adding structures of 7118255 via cif-deposit CGI script. |
7118255.cif |
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Users of the data should acknowledge the original authors of the
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