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Information card for entry 1548830
Preview
| Coordinates | 1548830.cif |
|---|---|
| Structure factors | 1548830.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-(2-Chlorophenyl)-3-(2<i>H</i>-chromen-3-yl)-1,2,4-oxadiazole |
|---|---|
| Formula | C17 H11 Cl N2 O2 |
| Calculated formula | C17 H11 Cl N2 O2 |
| SMILES | Clc1c(cccc1)c1onc(n1)C1=Cc2c(OC1)cccc2 |
| Title of publication | 5-(2-Chlorophenyl)-3-(2<i>H</i>-chromen-3-yl)-1,2,4-oxadiazole |
| Authors of publication | Baral, Nilofar; Nayak, Sabita; Pal, Satyanarayan; Mohapatra, Seetaram |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x180129 |
| a | 8.7208 ± 0.0004 Å |
| b | 8.7703 ± 0.0003 Å |
| c | 9.6278 ± 0.0004 Å |
| α | 86.035 ± 0.003° |
| β | 80.227 ± 0.003° |
| γ | 79.352 ± 0.002° |
| Cell volume | 712.65 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205882 (current) | 2018-01-30 | cif/ hkl/ Adding structures of 1548830 via cif-deposit CGI script. |
1548830.cif 1548830.hkl |
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Users of the data should acknowledge the original authors of the
structural data.