Information card for entry 2211012

Structure parameters

• Chemical name: 1,3-Dihydro-1-methoxy-6-methylfuro[3,4-c]pyridinium-7-ol chloride monohydrate
• Formula: C9 H14 Cl N O4
• Calculated formula: C9 H14 Cl N O4
• SMILES: c12c(c(c([nH+]c1)C)O)C(OC2)OC.[Cl-].O
• Title of publication: 7-Hydroxy-1-methoxy-6-methyl-1,3-dihydrofuro[3,4-<i>c</i>]pyridinium chloride monohydrate
• Authors of publication: Andreas Decken; Richard J. Burford; Daniel G. Beach; Stephen A. Westcott
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5263 - o5264
• a: 4.1838 ± 0.0005 Å
• b: 17.608 ± 0.002 Å
• c: 15.181 ± 0.002 Å
• α: 90°
• β: 94.959 ± 0.002°
• γ: 90°
• Cell volume: 1114.2 ± 0.2 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes