Information card for entry 7062828

Structure parameters

• Formula: C15 H27 O2.5
• Calculated formula: C15 H26.9167 O2.5
• SMILES: O.OC[C@](O)([C@H]1[C@H]2CC=C(C)CC[C@@]2(CC1)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: 9.9599 ± 0.0005 Å
• b: 23.1869 ± 0.0011 Å
• c: 23.1916 ± 0.0016 Å
• α: 117.896 ± 0.003°
• β: 98.197 ± 0.003°
• γ: 98.285 ± 0.002°
• Cell volume: 4547.1 ± 0.5 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: 0.0964
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No