Information card for entry 2011481

Structure parameters

• Common name: oxythiamine hexafluorophosphate monohydrate
• Chemical name: 3-[(3,4-dihydro-2-methyl-4-oxopyrimidin-5-yl)methyl]- 5-(2-hydroxyethyl)-4-methylthiazolium hexafluorophosphate monohydrate
• Formula: C12 H18 F6 N3 O3 P S
• Calculated formula: C12 H18 F6 N3 O3 P S
• SMILES: s1c[n+](c(c1CCO)C)Cc1c(=O)[nH]c(nc1)C.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Oxythiamine hexafluorophosphate monohydrate, a thiamine antagonist with the same conformation as thiamine
• Authors of publication: Hu, Ning-Hai; Kiyota, Yasuhiro; Aoki, Katsuyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1284 - 1286
• a: 9.2881 ± 0.0012 Å
• b: 11.9318 ± 0.0013 Å
• c: 8.8201 ± 0.0007 Å
• α: 91.607 ± 0.008°
• β: 92.081 ± 0.009°
• γ: 112.925 ± 0.009°
• Cell volume: 898.73 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes