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CIF Information Card
Information card for 7101899
7101898 << 7101899 >> 7101900Preview
|
Coordinates |
7101899.cif |
Structure parameters
| Common name | 6-methoxy-2-((4-methoxy-3,5-dimethyl-2- pyridinyl)methylsulfinyl) -1H-benzimidazole |
| Chemical name | 6-methoxy-2-{(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl} -1H-benzimidazole |
| Formula | - C17 H19 N3 O3 S - |
| Calculated formula | - C17 H19 N3 O3 S - |
| Title of publication | Tautomeric polymorphism in omeprazole. |
| Authors of publication | Bhatt, Prashant M; Desiraju, Gautam R |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2007 |
| Journal issue | 20 |
| Pages of publication | 2057 - 2059 |
| a | 9.6421 ± 0.0009 Å |
| b | 10.3865 ± 0.001 Å |
| c | 10.1539 ± 0.001 Å |
| α | 89.929 ± 0.002° |
| β | 110.939 ± 0.002° |
| γ | 116.937 ± 0.002° |
| Cell volume | 830.78 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin symmetry space group | P -1 |
| Hall symmetry space group | -P 1 |
| Residual factor for all reflections | 0.069 |
| Residual factor for observed reflections | 0.0566 |
| Weighted residual factors for the observed reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for observed reflections | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |