Information card for entry 2312618

Structure parameters

• Common name: Matrine caffeinate sesquihydrate
• 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<i>E</i>)-3-(3,4-dihydroxyphenyl)prop-2-enoate sesquihydrate
• Formula: C24 H35 N2 O6.5
• Calculated formula: C24 H35 N2 O6.5
• 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: 8.1508 ± 0.0004 Å
• b: 11.0066 ± 0.0005 Å
• c: 25.7084 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2306.37 ± 0.19 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: 0.0404
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes