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Information card for entry 1544442
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| Coordinates | 1544442.cif |
|---|---|
| Structure factors | 1544442.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-(2-Methylfuran-3-yl)-<i>N</i>-phenyl-1,3,4-oxadiazol-2-amine |
|---|---|
| Formula | C13 H11 N3 O2 |
| Calculated formula | C13 H11 N3 O2 |
| SMILES | o1c(Nc2ccccc2)nnc1c1ccoc1C |
| Title of publication | 5-(2-Methylfuran-3-yl)-<i>N</i>-phenyl-1,3,4-oxadiazol-2-amine |
| Authors of publication | Paswan, Santosh; Bharty, Manoj K.; Gupta, Sushil K.; Butcher, Ray J.; Jasinski, Jerry P. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161724 |
| a | 20.8964 ± 0.0016 Å |
| b | 5.9156 ± 0.0003 Å |
| c | 21.9821 ± 0.0017 Å |
| α | 90° |
| β | 120.415 ± 0.01° |
| γ | 90° |
| Cell volume | 2343.4 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0962 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1406 |
| Weighted residual factors for all reflections included in the refinement | 0.1667 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187753 (current) | 2016-11-02 | cif/ hkl/ Adding structures of 1544442 via cif-deposit CGI script. |
1544442.cif 1544442.hkl |
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Users of the data should acknowledge the original authors of the
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