Information card for entry 7113197

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
• SMILES: [nH]1c(nc2ccc(cc12)OC)S(Cc1c(c(c(cn1)C)OC)C)=O
• 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: 9.6421 ± 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 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7101899
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No