Information card for entry 7227551

Structure parameters

• Chemical name: asaroquinone A
• Formula: C22 H24 O6
• Calculated formula: C22 H24 O6
• SMILES: O(C)c1cc(OC)c(cc1OC)[C@H]1[C@@H](C(=CC2=C1C(=O)C(=CC2=O)OC)C)C.O(C)c1cc(OC)c(cc1OC)[C@@H]1[C@H](C(=CC2=C1C(=O)C(=CC2=O)OC)C)C
• Title of publication: Anti-neuroinflammatory asarone derivatives from the rhizomes of Acorus tatarinowii
• Authors of publication: Qin, Da-Peng; Feng, Xiao-Lin; Zhang, Wei-Yang; Gao, Hao; Cheng, Xiao-Rui; Zhou, Wen-Xia; Yu, Yang; Yao, Xin-Sheng
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 14
• Pages of publication: 8512
• a: 7.571 ± 0.0002 Å
• b: 15.1433 ± 0.0004 Å
• c: 18.9868 ± 0.0006 Å
• α: 90°
• β: 112.489 ± 0.003°
• γ: 90°
• Cell volume: 2011.29 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No