Information card for entry 7243429

Structure parameters

• Formula: C29 H33 N3 O7.5 S
• Calculated formula: C29 H33 N3 O7.5 S
• SMILES: O[C@@H]([C@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C)c1ccnc2c1cc(OC)cc2.S1(=O)([O-])=NC(=O)c2c1cccc2.O1CCCC1.O.O
• Title of publication: Molecular salts of quinine: a crystal engineering route to enhance the aqueous solubility
• Authors of publication: Divya, Indira S.; Amrutha, Surendran; SeethaLekshmi, Sunil; Varughese, Sunil
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 39
• Pages of publication: 6942 - 6951
• a: 15.5984 ± 0.0005 Å
• b: 15.7897 ± 0.0005 Å
• c: 23.5416 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5798.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No