Information card for entry 7062826

Structure parameters

• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: OC[C@@]1(C)[C@@]2(C3=CC(=O)[C@H]([C@@H]3C[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: 7.0181 ± 0.0004 Å
• b: 7.1477 ± 0.0004 Å
• c: 7.1912 ± 0.0004 Å
• α: 73.654 ± 0.001°
• β: 72.829 ± 0.001°
• γ: 83.609 ± 0.001°
• Cell volume: 330.57 ± 0.03 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No