Information card for entry 7246241

Structure parameters

• Formula: C21 H27 Cl2 N O8
• Calculated formula: C21 H27 Cl2 N O8
• SMILES: Clc1ccc([C@H]2c3c([C@@H]([NH2+]C)CC2)cccc3)cc1Cl.OC(=O)[C@@H](O)[C@H](O)C(=O)[O-].O.O
• Title of publication: Diastereomeric salts of (S,S)-sertraline with l- and d-tartaric acids: an investigation into chiral supramolecular discrimination
• Authors of publication: Carvalho, Paulo S.; Diniz, Luan F.; Ayala, Alejandro P.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 1693 - 1702
• a: 7.1781 ± 0.0003 Å
• b: 7.832 ± 0.0003 Å
• c: 41.7968 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2349.77 ± 0.16 ų
• Cell temperature: 298 ± 0.2 K
• Ambient diffraction temperature: 298 ± 0.2 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
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No