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Information card for entry 1548726
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| Coordinates | 1548726.cif |
|---|---|
| Structure factors | 1548726.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-(-2-Isopropyl-4,7-dimethyl-3-nitronaphthalen-1-yl)ethanone |
|---|---|
| Formula | C17 H19 N O3 |
| Calculated formula | C17 H19 N O3 |
| SMILES | c12c(cc(cc1)C)c(c(c(c2C)N(=O)=O)C(C)C)C(=O)C |
| Title of publication | 1-(2-Isopropyl-4,7-dimethyl-3-nitronaphthalen-1-yl)ethanone |
| Authors of publication | Ait Elhad, Mustapha; Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Mazoir, Noureddine; Berraho, Moha |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x180083 |
| a | 11.172 ± 0.007 Å |
| b | 8.532 ± 0.005 Å |
| c | 16.287 ± 0.014 Å |
| α | 90° |
| β | 106.54 ± 0.03° |
| γ | 90° |
| Cell volume | 1488.2 ± 1.8 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0459 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205433 (current) | 2018-01-20 | cif/ hkl/ Adding structures of 1548726 via cif-deposit CGI script. |
1548726.cif 1548726.hkl |
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Users of the data should acknowledge the original authors of the
structural data.