Information card for entry 2220876

Structure parameters

• Chemical name: 7-(2,2-Dimethylpropanamido)-2-methyl-1,8-naphthyridin-1-ium chloride monohydrate
• Formula: C14 H20 Cl N3 O2
• Calculated formula: C14 H20 Cl N3 O2
• SMILES: [Cl-].O=C(Nc1nc2[nH+]c(ccc2cc1)C)C(C)(C)C.O
• Title of publication: 7-(2,2-Dimethylpropanamido)-2-methyl-1,8-naphthyridin-1-ium chloride monohydrate
• Authors of publication: Fun, Hoong-Kun; Kia, Reza; Das, Nirmal Kumar; Sen, Debabrata; Goswami, Shyamaprosad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o340
• a: 19.0092 ± 0.0005 Å
• b: 9.0077 ± 0.0002 Å
• c: 17.7294 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3035.79 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes