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Information card for entry 7120675
Preview
| Coordinates | 7120675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H12 N2 O3 |
|---|---|
| Calculated formula | C15 H12 N2 O3 |
| SMILES | O=N(=O)c1cc2c(N(C(=O)c3ccccc3)CC2)cc1 |
| Title of publication | Weak Interactions Controlled C-H Mono-Nitration of Indolines |
| Authors of publication | Bose, Anima; Mal, Prasenjit |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 8.1122 ± 0.0004 Å |
| b | 7.8149 ± 0.0003 Å |
| c | 10.1296 ± 0.0004 Å |
| α | 90° |
| β | 102.368 ± 0.002° |
| γ | 90° |
| Cell volume | 627.27 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201003 (current) | 2017-09-19 | cif/ Adding structures of 7120674, 7120675 via cif-deposit CGI script. |
7120675.cif |
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Users of the data should acknowledge the original authors of the
structural data.