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Information card for entry 7123544
Preview
| Coordinates | 7123544.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 N2 O5 S |
|---|---|
| Calculated formula | C21 H20 N2 O5 S |
| Title of publication | Facile dearomatization of nitroaromatic compounds using lithium enolates of unsaturated ketones in conjugate additions and (4+2) formal cycloadditions |
| Authors of publication | Pasturaud, Karine; Rkein, Batoul; Sanselme, Morgane; Sebban, Muriel; Lakhdar, Sami; Durandetti, Muriel; LEGROS, Julien; Chataigner, Isabelle |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 13.6756 ± 0.0013 Å |
| b | 15.9188 ± 0.0015 Å |
| c | 8.9377 ± 0.0008 Å |
| α | 90° |
| β | 100.551 ± 0.002° |
| γ | 90° |
| Cell volume | 1912.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.888 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7123544.cif |
| 215503 | 2019-05-25 | cif/ Adding structures of 7123543, 7123544, 7123545, 7123546, 7123547 via cif-deposit CGI script. |
7123544.cif |
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Users of the data should acknowledge the original authors of the
structural data.