Information card for entry 7100999

Structure parameters

• Common name: Quinine and Saccharin molecular complex
• Formula: C27 H29 N3 O5 S
• Calculated formula: C27 H29 N3 O5 S
• SMILES: O[C@H](c1c2cc(OC)ccc2ncc1)[C@H]1[NH+]2C[C@@H]([C@H](C1)CC2)C=C.S1(=O)(=O)c2c(C(=O)[N-]1)cccc2
• Title of publication: Saccharin as a salt former. Enhanced solubilities of saccharinates of active pharmaceutical ingredients.
• Authors of publication: Prashant M. Bhatt; Nittala V. Ravindra; Rahul Banerjee; Gautam R. Desiraju
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 9.607 ± 0.003 Å
• b: 8.634 ± 0.003 Å
• c: 30.371 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2519.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No