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Information card for entry 1545556
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| Coordinates | 1545556.cif |
|---|---|
| Structure factors | 1545556.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-(7-Isopropyl-2,5-dimethyl-8-nitronaphthalen-1-yl)ethanone |
|---|---|
| Formula | C17 H19 N O3 |
| Calculated formula | C17 H19 N O3 |
| SMILES | O=C(c1c2c(N(=O)=O)c(cc(c2ccc1C)C)C(C)C)C |
| Title of publication | 1-(7-Isopropyl-2,5-dimethyl-8-nitronaphthalen-1-yl)ethanone |
| Authors of publication | Ait Elhad, Mustapha; Benharref, Ahmed; Taourirte, Moha; Daran, Jean-Claude; Oukhrib, Abdelouahd; Berraho, Moha |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | x170368 |
| a | 10.857 ± 0.0005 Å |
| b | 9.0549 ± 0.0004 Å |
| c | 14.955 ± 0.0007 Å |
| α | 90° |
| β | 91.006 ± 0.004° |
| γ | 90° |
| Cell volume | 1469.99 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 0.14 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 | 0.045 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194188 (current) | 2017-03-11 | cif/ hkl/ Adding structures of 1545556 via cif-deposit CGI script. |
1545556.cif 1545556.hkl |
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Users of the data should acknowledge the original authors of the
structural data.