Information card for entry 2311426

Structure parameters

• Common name: 2-Methylpyridinium hydrogen 2,3-bis(4-methylbenzoyloxy)succinate
• Chemical name: 2-Methylpyridinium hydrogen 2,3-bis(4-methylbenzoyloxy)succinate
• Formula: C26 H25 N O8
• Calculated formula: C26 H25 N O8
• SMILES: c1(ccc(cc1)C(=O)O[C@@H](C(=O)O)[C@H](C(=O)[O-])OC(=O)c1ccc(cc1)C)C.c1cccc(C)[nH+]1
• Title of publication: Crystal structures of 2-methyl-pyridinium hydrogen 2,3-bis-(4-methyl-benzo-yloxy)succinate and bis-[4-methyl-pyridinium hydrogen 2,3-bis-(4-methyl-benzo-yloxy)succinate] penta-hydrate.
• Authors of publication: Sivakumar, P.; Israel, S.; Chakkaravarthi, G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1483 - 1487
• a: 7.4849 ± 0.0002 Å
• b: 16.2063 ± 0.0004 Å
• c: 20.0959 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2437.68 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No