Information card for entry 1557986

Structure parameters

• Common name: L-Proline 2,5-Dihydroxybenzoic Acid (1/1)
• Formula: C12 H15 N O6
• Calculated formula: C12 H15 N O6
• SMILES: OC(=O)c1c(O)ccc(O)c1.[O-]C(=O)[C@H]1[NH2+]CCC1
• Title of publication: L-Proline 2,5-Dihydroxybenzoic Acid (1/1): A Zwitterion Co-crystal
• Authors of publication: Aakeroy, Christer B.; Bahra, Gurmit S.; Brown, Chris R.; Hitchcock, Peter B.; Patell, Yasmin; Seddon, Kenneth R.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 762 - 767
• a: 5.896 ± 0.002 Å
• b: 11.486 ± 0.001 Å
• c: 18.016 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1220.1 ± 0.5 ų
• Ambient diffraction temperature: 130 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 significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No