Information card for entry 7158686

Structure parameters

• Chemical name: (-)-avicenine A
• Formula: C15 H17 N O5
• Calculated formula: C15 H17 N O5
• SMILES: O1[C@@H]2[C@@H](OC[C@]2(O)C)c2c(OC)c3ccccc3nc12.O
• Title of publication: Quinoline alkaloids with anti-inflammatory activity from <i>Zanthoxylum avicennae</i>.
• Authors of publication: Ji, Kai-Long; Liu, Wei; Yin, Wei-Hang; Li, Jing-Ya; Yue, Jian-Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 20
• Pages of publication: 4176 - 4182
• a: 9.7252 ± 0.0004 Å
• b: 7.2357 ± 0.0003 Å
• c: 10.0005 ± 0.0004 Å
• α: 90°
• β: 98.737 ± 0.002°
• γ: 90°
• Cell volume: 695.56 ± 0.05 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.04 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No