Information card for entry 1547840

Structure parameters

• Formula: C16 H22 O4
• Calculated formula: C16 H22 O4
• SMILES: O[C@]12C[C@@H]3[C@](CC[C@@H]3C)(C(=CC1=O)C)C[C@@H]2C(=O)OC
• Title of publication: Aquilanols A and B, Macrocyclic Humulene-Type Sesquiterpenoids from the Agarwood of Aquilaria malaccensis.
• Authors of publication: Ma, Chi Thanh; Eom, Taeyong; Cho, Eunji; Wu, Bo; Kim, Tae Ryong; Oh, Ki Bong; Han, Sang Beom; Kwon, Sung Won; Park, Jeong Hill
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 3043 - 3048
• a: 12.01771 ± 0.00012 Å
• b: 6.66052 ± 0.00007 Å
• c: 18.21093 ± 0.00019 Å
• α: 90°
• β: 98.0021 ± 0.0009°
• γ: 90°
• Cell volume: 1443.49 ± 0.03 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No