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Information card for entry 1546674
Preview
| Coordinates | 1546674.cif |
|---|---|
| Structure factors | 1546674.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,4-Dibenzyl-6-chloroquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione |
|---|---|
| Formula | C22 H17 Cl N2 O2 |
| Calculated formula | C22 H17 Cl N2 O2 |
| SMILES | Clc1cc2N(C(=O)C(=O)N(c2cc1)Cc1ccccc1)Cc1ccccc1 |
| Title of publication | 1,4-Dibenzyl-6-chloroquinoxaline-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 | 6 |
| Pages of publication | x170901 |
| a | 29.2234 ± 0.0004 Å |
| b | 8.3076 ± 0.0002 Å |
| c | 31.0407 ± 0.0005 Å |
| α | 90° |
| β | 101.859 ± 0.002° |
| γ | 90° |
| Cell volume | 7375.1 ± 0.2 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 | 0.069 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.144 |
| Weighted residual factors for all reflections included in the refinement | 0.1562 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546674.cif 1546674.hkl |
| 199268 | 2017-07-25 | cif/ hkl/ Adding structures of 1546674 via cif-deposit CGI script. |
1546674.cif 1546674.hkl |
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Users of the data should acknowledge the original authors of the
structural data.