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CIF Information Card
Information card for 2015249
2015248 << 2015249 >> 2015250Preview
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Coordinates |
2015249.cif |
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Original IUCr paper |
HTML |
Structure parameters
| Common name | brucine tetrahydrate |
| Chemical name | 2,3-dimethoxystrychnidin-10-one--water (1/4) |
| Formula | - C23 H34 N2 O8 - |
| Calculated formula | - C23 H34 N2 O8 - |
| Title of publication | Two pseudopolymorphic hydrates of brucine: brucine‒water (1/4) and brucine‒water (1/5.25) at 130 K |
| Authors of publication | Graham Smith; Urs D. Wermuth; Peter C. Healy; Jonathan M. White |
| Journal of publication | Acta Crystallographica, Section C |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 4 |
| Pages of publication | o203 - o207 |
| a | 7.555 ± 0.002 Å |
| b | 11.531 ± 0.003 Å |
| c | 26.492 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2307.9 ± 1.1 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | P 21 21 21 |
| Hall symmetry space group | P 2ac 2ab |
| Residual factor for all reflections | 0.0592 |
| Residual factor for observed reflections | 0.0429 |
| Weighted residual factors for the observed reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0838 |
| Goodness-of-fit parameter for observed reflections | 0.892 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |