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Information card for entry 2012326
Preview
| Coordinates | 2012326.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-{4-[(3-butyl-1,4-dioxo-2,3-diazaspiro[4.4]non-2-yl)methyl]amilinocarbonyl} benzoic acid monohydrate |
|---|---|
| Formula | C26 H31 N3 O6 |
| Calculated formula | C26 H31 N3 O6 |
| SMILES | CCCCN1N(Cc2ccc(cc2)NC(=O)c2ccccc2C(=O)O)C(=O)C2(C1=O)CCCC2.O |
| Title of publication | Pyrazolidine-3,5-dione angiotensin-II receptor antagonists |
| Authors of publication | Cauvin, Christine; Le Bourdonnec, Bertrand; Norberg, Bernadette; Hénichart, Jean-Pierre; Durant, François |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 11 |
| Pages of publication | 1330 - 1332 |
| a | 18.681 ± 0.001 Å |
| b | 9.565 ± 0.001 Å |
| c | 14.837 ± 0.001 Å |
| α | 90° |
| β | 111.904 ± 0.007° |
| γ | 90° |
| Cell volume | 2459.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections included in the refinement | 0.151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
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