Information card for entry 2242201

Structure parameters

• Common name: Benzoic acid‒<i>L</i>-proline (1/1)
• Chemical name: Benzoic acid‒pyrrolidin-1-ium-2-carboxylate (1/1)
• Formula: C12 H15 N O4
• Calculated formula: C12 H15 N O4
• SMILES: [O-]C(=O)[C@H]1[NH2+]CCC1.O=C(O)c1ccccc1
• Title of publication: Hydrogen-bonded co-crystal structure of benzoic acid and zwitterionic <small>L</small>-proline
• Authors of publication: Chesna, Aaron M.; Cox, Jordan M.; Basso, Sanjukta; Benedict, Jason B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 369 - 371
• a: 5.6993 ± 0.0007 Å
• b: 12.0762 ± 0.0013 Å
• c: 16.6839 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1148.3 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0611
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes