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CIF Information Card
Information card for 2015250
2015249 << 2015250 >> 2015251Preview
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Coordinates |
2015250.cif |
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Original IUCr paper |
HTML |
Structure parameters
| Common name | brucine 5.25-hydrate |
| Chemical name | 2,3-dimethoxystrychnidin-10-one--water (1/5.25) |
| Formula | - C23 H36.5 N2 O9.25 - |
| Calculated formula | - C23 H36.5 N2 O9.25 - |
| 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 | 23.351 ± 0.005 Å |
| b | 12.2 ± 0.003 Å |
| c | 16.972 ± 0.004 Å |
| α | 90° |
| β | 96.202 ± 0.004° |
| γ | 90° |
| Cell volume | 4806.7 ± 1.9 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | C 1 2 1 |
| Hall symmetry space group | C 2y |
| Residual factor for all reflections | 0.0753 |
| Residual factor for observed reflections | 0.0655 |
| Weighted residual factors for the observed reflections | 0.1659 |
| Weighted residual factors for all reflections included in the refinement | 0.1729 |
| Goodness-of-fit parameter for observed reflections | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |