Information card for entry 2210505

Structure parameters

• Chemical name: 3-carboxylatomethyl-3-carboxymethyl-2-oxo-2,3- dihydroimidazo[1,2-<i>a</i>]pyridin-1-ium
• Formula: C11 H10 N2 O5
• Calculated formula: C11 H10 N2 O5
• SMILES: O=C([O-])CC1([n+]2c(NC1=O)cccc2)CC(=O)O
• Title of publication: Zwitterionic 3-carboxylatomethyl-3-carboxymethyl-2-oxo-2,3-dihydroimidazo[1,2-<i>a</i>]pyridin-1-ium
• Authors of publication: Shu Qiao; Guo-Ping Yong; Yu Xie; Zhi-Yong Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4634 - o4635
• a: 13.735 ± 0.003 Å
• b: 9.862 ± 0.002 Å
• c: 18.218 ± 0.004 Å
• α: 90°
• β: 110.35 ± 0.03°
• γ: 90°
• Cell volume: 2313.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes