Information card for entry 7062825

Structure parameters

• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: OC[C@]1([C@@]2(C3=C([C@@H](C)CC3=O)C[C@@]1(O)C(=O)C2)C)C
• Title of publication: Nine undescribed sesquiterpenoids from the aerial parts of Daphne penicillata: cyclooxygenase-2 inhibition, molecular docking, and molecular dynamics studies
• Authors of publication: Zhao, Peng; Xin, Ben-Song; He, Feng-Ming; Ye, Li; Ma, Zhen-Tao; Hao, Jin-Le; Shi, Rui; He, Xia-Hong; Yao, Guo-Dong; Lin, Bin; Huang, Xiao-Xiao; Song, Shao-Jiang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 45
• Pages of publication: 20890 - 20899
• a: 7.5908 ± 0.0003 Å
• b: 8.8473 ± 0.0004 Å
• c: 20.0914 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1349.3 ± 0.1 ų
• Number of distinct elements: 3
• 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: 0.033
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No