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Information card for entry 4033603
Preview
| Coordinates | 4033603.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H8 Cl F2 N |
|---|---|
| Calculated formula | C4 H8 Cl F2 N |
| SMILES | [Cl-].[NH3+]C1C(F)(F)CC1 |
| Title of publication | Last of the gem-Difluorocycloalkanes: Synthesis and Characterization of 2,2-Difluorocyclobutyl-Substituted Building Blocks. |
| Authors of publication | Chernykh, Anton V.; Melnykov, Kostiantyn P.; Tolmacheva, Nataliya A.; Kondratov, Ivan S.; Radchenko, Dmytro S.; Daniliuc, Constantin G.; Volochnyuk, Dmitriy M.; Ryabukhin, Sergey V.; Kuchkovska, Yuliya O.; Grygorenko, Oleksandr O. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 13 |
| Pages of publication | 8487 - 8496 |
| a | 9.1839 ± 0.0004 Å |
| b | 9.046 ± 0.0004 Å |
| c | 14.9911 ± 0.0007 Å |
| α | 90° |
| β | 91.1716 ± 0.0013° |
| γ | 90° |
| Cell volume | 1245.16 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0239 |
| Residual factor for significantly intense reflections | 0.0231 |
| Weighted residual factors for significantly intense reflections | 0.0591 |
| Weighted residual factors for all reflections included in the refinement | 0.0596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4033603.cif |
| 223221 | 2019-11-04 | cif/ Updating files of 4033602, 4033603 Original log message: Adding full bibliography for 4033602--4033603.cif. |
4033603.cif |
| 215284 | 2019-05-18 | cif/ Adding structures of 4033603 via cif-deposit CGI script. |
4033603.cif |
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Users of the data should acknowledge the original authors of the
structural data.