Information card for entry 1553298

Structure parameters

• Formula: C14 H19 Br O2
• Calculated formula: C14 H19 Br O2
• SMILES: Br[C@H]1C([C@]2(CCC(=O)C=C2)C(=C)C[C@H]1O)(C)C
• Title of publication: Halogenated Sesquiterpenoids from the Red Alga Laurencia tristicha Collected in Taiwan.
• Authors of publication: Chen, Jia-Yu; Huang, Chiung-Yao; Lin, Yun-Sheng; Hwang, Tsong-Long; Wang, Wei-Lung; Chiou, Shu-Fen; Sheu, Jyh-Horng
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 2315 - 2323
• a: 7.3316 ± 0.0005 Å
• b: 9.7804 ± 0.0006 Å
• c: 17.8769 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1281.88 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0186
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No