Information card for entry 7158685

Structure parameters

• Chemical name: avicenine A
• Formula: C16 H19 N O5
• Calculated formula: C16 H19 N O5
• SMILES: O1[C@@H]2[C@@H](OC[C@]2(O)C)c2c(OC)c3ccccc3nc12.OC.O1[C@H]2[C@H](OC[C@@]2(O)C)c2c(OC)c3ccccc3nc12.OC
• 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: 8.5101 ± 0.0003 Å
• b: 9.0807 ± 0.0003 Å
• c: 9.5903 ± 0.0003 Å
• α: 77.657 ± 0.001°
• β: 83.055 ± 0.001°
• γ: 88.402 ± 0.001°
• Cell volume: 718.67 ± 0.04 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.02 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No