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Information card for entry 2241020
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| Coordinates | 2241020.cif |
|---|---|
| Structure factors | 2241020.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Isopropyl-4,7-dimethyl-3-nitronaphthalene |
|---|---|
| Formula | C15 H17 N O2 |
| Calculated formula | C15 H17 N O2 |
| SMILES | c1(cc(c(c2ccc(cc12)C)C)N(=O)=O)C(C)C |
| Title of publication | Crystal structure of 1-isopropyl-4,7-dimethyl-3-nitronaphthalene |
| Authors of publication | Benharref, Ahmed; Elkarroumi, Jamal; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o659 - o660 |
| a | 9.7637 ± 0.0007 Å |
| b | 12.6508 ± 0.0009 Å |
| c | 11.6162 ± 0.0008 Å |
| α | 90° |
| β | 113.897 ± 0.002° |
| γ | 90° |
| Cell volume | 1311.82 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241020.cif 2241020.hkl |
| 153465 | 2015-08-16 | cif/ hkl/ Adding structures of 2241020 via cif-deposit CGI script. |
2241020.cif 2241020.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.