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Information card for entry 2100845
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| Coordinates | 2100845.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-hydroxy-8-morpholino-tricyclo[6.5.0.02,7]trideca-2,4,6-triene (compound 2) |
|---|---|
| Formula | C17 H23 N O2 |
| Calculated formula | C17 H23 N O2 |
| SMILES | N1([C@@]23c4c(cccc4)[C@]2(O)CCCCC3)CCOCC1.N1([C@]23c4c(cccc4)[C@@]2(O)CCCCC3)CCOCC1 |
| Title of publication | Synthesis and structure of new bronchospasmolytic agents. II |
| Authors of publication | Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mouaddib, A.; Caubère, P. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1992 |
| Journal volume | 48 |
| Journal issue | 5 |
| Pages of publication | 687 - 695 |
| a | 6.74 ± 0.005 Å |
| b | 12.26 ± 0.03 Å |
| c | 18.524 ± 0.006 Å |
| α | 90° |
| β | 90.01 ± 0.04° |
| γ | 90° |
| Cell volume | 1531 ± 4 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0435 |
| Goodness-of-fit parameter for significantly intense reflections | 0.7921 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | XrayMoKalphamean |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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