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Information card for entry 7239400
Preview
| Coordinates | 7239400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H18 F3 N O2 S |
|---|---|
| Calculated formula | C15 H18 F3 N O2 S |
| Title of publication | LDA-promoted asymmetric synthesis of β-trifluoromethyl-β-amino indanone derivatives with virtually complete stereochemical outcome |
| Authors of publication | Xie, Chen; Mei, Haibo; Wu, Lingmin; Soloshonok, Vadim A.; Han, Jianlin; Pan, Yi |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 9 |
| Pages of publication | 4763 |
| a | 5.9565 ± 0.0009 Å |
| b | 14.401 ± 0.002 Å |
| c | 19.337 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1658.7 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0823 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7239400.cif |
| 244683 | 2019-11-28 | cif/ Adding structures of 7239400 via cif-deposit CGI script. |
7239400.cif |
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Users of the data should acknowledge the original authors of the
structural data.