Information card for entry 2023480

Structure parameters

• Common name: Ketorolac tromethamine
• Chemical name: 1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium 5-benzoyl-2,3-dihydro-1<i>H</i>-pyrrolizine-1-carboxylate
• Formula: C19 H24 N2 O6
• Calculated formula: C19 H24 N2 O6
• SMILES: [O-]C(=O)C1CCn2c(ccc12)C(=O)c1ccccc1.OCC([NH3+])(CO)CO
• Title of publication: Crystal structure and Hirshfeld surface analysis of ketorolac tromethamine.
• Authors of publication: Shaposhnyk, Anna M.; Rudiuk, Vitalii V.; Baumer, Vyacheslav N.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 433 - 437
• a: 20.3154 ± 0.0013 Å
• b: 6.6466 ± 0.0004 Å
• c: 28.077 ± 0.0015 Å
• α: 90°
• β: 96.389 ± 0.006°
• γ: 90°
• Cell volume: 3767.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No