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Information card for entry 4036189
Preview
| Coordinates | 4036189.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H7 B F2 N2 O2 |
|---|---|
| Calculated formula | C4 H7 B F2 N2 O2 |
| SMILES | N(C1=[O][B](F)(F)ON=C1)(C)C |
| Title of publication | BF3-Mediated cis-Selective Cycloaddition of O-Silyloxime with Alkenes. |
| Authors of publication | Morita, Nobuyoshi; Kono, Rina; Fukui, Kenji; Miyazawa, Asuka; Masu, Hyuma; Azumaya, Isao; Ban, Shintaro; Hashimoto, Yoshimitsu; Okamoto, Iwao; Tamura, Osamu |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 9 |
| Pages of publication | 4797 - 4802 |
| a | 6.7266 ± 0.0009 Å |
| b | 13.5479 ± 0.0019 Å |
| c | 7.8299 ± 0.0011 Å |
| α | 90° |
| β | 105.259 ± 0.001° |
| γ | 90° |
| Cell volume | 688.39 ± 0.16 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0348 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036189.cif |
| 234364 | 2019-11-23 | cif/ Adding structures of 4036189 via cif-deposit CGI script. |
4036189.cif |
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Users of the data should acknowledge the original authors of the
structural data.