Information card for entry 2011623

Structure parameters

• Common name: lansoprazole
• Chemical name: 2-({[3-methyl-4-(2,2,2-trifluroethoxy)-2-pyridinyl]methyl}- sulfinyl)-1H-benzimidazole
• Formula: C16 H14 F3 N3 O2 S
• Calculated formula: C16 H14 F3 N3 O2 S
• SMILES: S(=O)(c1nc2c([nH]1)cccc2)Cc1nccc(OCC(F)(F)F)c1C
• Title of publication: Lansoprazole, an antiulcerative drug
• Authors of publication: Vyas, K.; Sivalakshmidevi, A.; Om Reddy, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: e572 - e573
• a: 15.87 ± 0.001 Å
• b: 7.3481 ± 0.0008 Å
• c: 14.262 ± 0.001 Å
• α: 90°
• β: 102.032 ± 0.005°
• γ: 90°
• Cell volume: 1626.6 ± 0.2 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections: 1.916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.939
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes