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Information card for entry 2006942
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| Coordinates | 2006942.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Ismine |
|---|---|
| Chemical name | 6-[2-(Methylamino)phenyl]-1,3-benzodioxole-5-methanol |
| Formula | C15 H15 N O3 |
| Calculated formula | C15 H15 N O3 |
| SMILES | N(c1ccccc1c1cc2OCOc2cc1CO)C |
| Title of publication | Ismine |
| Authors of publication | Viladomat, Francesc; Codina, Carles; Bastida, Jaume; Solans, Xavier; Font-Bardia, Mercè |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 1 |
| Pages of publication | 81 - 82 |
| a | 10.232 ± 0.003 Å |
| b | 10.685 ± 0.006 Å |
| c | 13.321 ± 0.003 Å |
| α | 102.06 ± 0.03° |
| β | 103.11 ± 0.02° |
| γ | 108.08 ± 0.03° |
| Cell volume | 1285.5 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0536 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for all reflections | 0.14 |
| Weighted residual factors for significantly intense reflections | 0.1376 |
| Goodness-of-fit parameter for all reflections | 0.986 |
| Goodness-of-fit parameter for significantly intense reflections | 1.033 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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