Information card for entry 2312619

Structure parameters

• Common name: Matrine salicylate monohydrate
• Chemical name: (1<i>R</i>,2<i>R</i>,9<i>S</i>,17<i>S</i>)-6-Oxo-7,13-diazatetracyclo[7.7.1.0^2,7^.0^13,17^]heptadecan-13-ium 2-hydroxybenzoate monohydrate
• Formula: C22 H32 N2 O5
• Calculated formula: C22 H32 N2 O5
• SMILES: O=C1N2[C@@H]([C@@H]3[C@H]4[NH+](CCC[C@H]4C2)CCC3)CCC1.Oc1ccccc1C(=O)[O-].O
• Title of publication: Crystal structures and properties of derivatives of the alkaloid matrine: salts and hydrate forms.
• Authors of publication: Liu, Jiyong; Shi, Dier; Yu, Kaxi; Liu, Shuna; Chen, Linshen; Hu, Xiurong
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• a: 9.2999 ± 0.0004 Å
• b: 12.7329 ± 0.0005 Å
• c: 17.5349 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2076.39 ± 0.15 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0315
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes