Information card for entry 2238799

Structure parameters

• Chemical name: Pyrrolidinium-2-carboxylate‒4-nitrophenol (1/2)
• Formula: C17 H19 N3 O8
• Calculated formula: C17 H19 N3 O8
• SMILES: c1(ccc(cc1)O)N(=O)=O.c1(ccc(cc1)O)N(=O)=O.C(=O)([C@@H]1CCC[NH2+]1)[O-]
• Title of publication: Pyrrolidinium-2-carboxylate‒4-nitrophenol (1/2)
• Authors of publication: Sowmya, Narayanan Swarna; Vidyalakshmi, Yechuri; Sampathkrishnan, Sadasivam; Srinivasan, Thothadri; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1723
• a: 5.9045 ± 0.0003 Å
• b: 15.6099 ± 0.0007 Å
• c: 20.0424 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1847.28 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No