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Information card for entry 1546699
Preview
| Coordinates | 1546699.cif |
|---|---|
| Structure factors | 1546699.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(Prop-2-en-1-yl)-3-[(prop-2-en-1-yl)oxy]quinoxalin-2(1<i>H</i>)-one |
|---|---|
| Formula | C14 H14 N2 O2 |
| Calculated formula | C14 H14 N2 O2 |
| SMILES | O=c1n(c2c(nc1OCC=C)cccc2)CC=C |
| Title of publication | 1-(Prop-2-en-1-yl)-3-[(prop-2-en-1-yl)oxy]quinoxalin-2(1<i>H</i>)-one |
| Authors of publication | El Bourakadi, Khadija; El Bakri, Youness; Sebhaoui, Jihad; Rayni, Ibtissam; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170656 |
| a | 8.4015 ± 0.0006 Å |
| b | 9.0041 ± 0.0006 Å |
| c | 9.1465 ± 0.0007 Å |
| α | 114.214 ± 0.003° |
| β | 101.275 ± 0.004° |
| γ | 90.978 ± 0.003° |
| Cell volume | 615.19 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54178 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. |
1546699.cif 1546699.hkl |
| 199293 | 2017-07-25 | cif/ hkl/ Adding structures of 1546699 via cif-deposit CGI script. |
1546699.cif 1546699.hkl |
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Users of the data should acknowledge the original authors of the
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