Information card for entry 1540389

Structure parameters

• Formula: C19 H24 F2 N3 Na O7 S
• Calculated formula: C19 H24 F2 N3 Na O7 S
• SMILES: c1cc(OC(F)F)cc2c1[n-]c(n2)S(=O)Cc2nccc(OC)c2OC.[Na+].O.O.O=C(C)C
• Title of publication: Formation Mechanism and Phase Transformation Behaviors of Pantoprazole Sodium Heterosolvate
• Authors of publication: Jiang, Chen; Wang, Yongli; Yan, Jiaqi; Yang, Jingxiang; Xiao, Liping; Hao, Hongxun
• Journal of publication: Organic Process Research & Development
• Year of publication: 2015
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 1752
• a: 15.929 ± 0.003 Å
• b: 10.828 ± 0.002 Å
• c: 13.718 ± 0.003 Å
• α: 90°
• β: 91.62 ± 0.03°
• γ: 90°
• Cell volume: 2365.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No