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Information card for entry 2004989
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| Coordinates | 2004989.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C19 H20 Cl N3 |
|---|---|
| Calculated formula | C19 H20 Cl N3 |
| SMILES | Clc1ccc(cc1)Cn1c(CN2CCCC2)nc2c1cccc2 |
| Title of publication | Clemizole |
| Authors of publication | Parvez, M.; Sabir, A. P. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 6 |
| Pages of publication | 1572 - 1574 |
| a | 11.105 ± 0.002 Å |
| b | 8.978 ± 0.002 Å |
| c | 17.219 ± 0.001 Å |
| α | 90° |
| β | 90.13 ± 0.01° |
| γ | 90° |
| Cell volume | 1716.7 ± 0.5 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.0472 |
| Goodness-of-fit parameter for significantly intense reflections | 2.825 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.