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Information card for entry 1546587
Preview
| Coordinates | 1546587.cif |
|---|---|
| Structure factors | 1546587.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Chloro-1,4-diethylquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione |
|---|---|
| Formula | C12 H13 Cl N2 O2 |
| Calculated formula | C12 H13 Cl N2 O2 |
| SMILES | Clc1cc2N(C(=O)C(=O)N(c2cc1)CC)CC |
| Title of publication | 6-Chloro-1,4-diethylquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione |
| Authors of publication | El Janati, Ali; Kandri Rodi, Youssef; Jasinski, Jerry P.; Kaur, Manpreet; Ouzidan, Younes; Essassi, El Mokhtar |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | x171052 |
| a | 14.6454 ± 0.0008 Å |
| b | 12.0415 ± 0.0005 Å |
| c | 15.1149 ± 0.0009 Å |
| α | 90° |
| β | 115.621 ± 0.007° |
| γ | 90° |
| Cell volume | 2403.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1191 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198921 (current) | 2017-07-22 | cif/ hkl/ Adding structures of 1546587 via cif-deposit CGI script. |
1546587.cif 1546587.hkl |
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Users of the data should acknowledge the original authors of the
structural data.