Information card for entry 7113201

Structure parameters

• Common name: 5(6)-methoxy-2-((4-methoxy-3,5-dimethyl-2- pyridinyl)methylsulfinyl) -1H-benzimidazole
• Chemical name: 5(6)-methoxy-2-{(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl} -1H-benzimidazole
• Formula: C17 H19 N3 O3 S
• Calculated formula: C17 H18.85 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, United Kingdom)
• Year of publication: 2007
• Journal issue: 20
• Pages of publication: 2057 - 2059
• a: 9.701 ± 0.003 Å
• b: 10.259 ± 0.003 Å
• c: 10.694 ± 0.003 Å
• α: 91.72 ± 0.004°
• β: 112.117 ± 0.004°
• γ: 115.642 ± 0.004°
• Cell volume: 864.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1301
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7101903
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No