Information card for entry 1547838

Structure parameters

• Formula: C15 H24 O3
• Calculated formula: C15 H24 O3
• SMILES: O1[C@@]2([C@H](O)CCC(=CCC([C@H]3O[C@@H]3C2)(C)C)C1)C.O1[C@]2([C@@H](O)CCC(=CCC([C@@H]3O[C@H]3C2)(C)C)C1)C
• 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: 11.6837 ± 0.0003 Å
• b: 6.49484 ± 0.0002 Å
• c: 18.4991 ± 0.0006 Å
• α: 90°
• β: 100.765 ± 0.003°
• γ: 90°
• Cell volume: 1379.08 ± 0.07 ų
• Cell temperature: 295 ± 0.2 K
• Ambient diffraction temperature: 295 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No