Information card for entry 2009311

Structure parameters

• Chemical name: 8-methoxy-1,3-dimethyl-12-thioxopyrido[1',2':3,4]- imidazo[1,2-a][1,3]benzimidazol-2(12H)-one
• Formula: C16 H13 N3 O2 S
• Calculated formula: C16 H13 N3 O2 S
• SMILES: S=C1n2c(n3c1c(c(=O)c(c3)C)C)nc1cc(OC)ccc21
• Title of publication: An omeprazole impurity
• Authors of publication: Moses Babu, J.; Vyas, K.; Prabhakar, C.; Sreenivas Rao, D.; Om Reddy, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: IUC9900162
• a: 7.002 ± 0.002 Å
• b: 18.442 ± 0.005 Å
• c: 11.443 ± 0.002 Å
• α: 90°
• β: 102.72 ± 0.02°
• γ: 90°
• Cell volume: 1441.4 ± 0.6 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 5
• 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: 0.074
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections: 1.927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.967
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes