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Information card for entry 1550311
Preview
| Coordinates | 1550311.cif |
|---|---|
| Structure factors | 1550311.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(3-Hydroxypropyl)-3-phenylquinoxalin-2(1<i>H</i>)-one |
|---|---|
| Formula | C17 H16 N2 O2 |
| Calculated formula | C17 H16 N2 O2 |
| SMILES | O=c1n(c2c(nc1c1ccccc1)cccc2)CCCO |
| Title of publication | 1-(3-Hydroxypropyl)-3-phenylquinoxalin-2(1<i>H</i>)-one |
| Authors of publication | Abad, Nadeem; Ramli, Youssef; Lahmidi, Sanae; El Hafi, Mohamed; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 11 |
| Pages of publication | x181633 |
| a | 8.1914 ± 0.0014 Å |
| b | 9.5151 ± 0.0016 Å |
| c | 17.781 ± 0.003 Å |
| α | 90° |
| β | 94.88 ± 0.002° |
| γ | 90° |
| Cell volume | 1380.9 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212277 (current) | 2018-12-01 | cif/ hkl/ Adding structures of 1550311 via cif-deposit CGI script. |
1550311.cif 1550311.hkl |
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Users of the data should acknowledge the original authors of the
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