Information card for entry 1518377

Structure parameters

• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: [C@@H]12[C@H]([C@@H](c3ccccc3)O[C@H](CC(=O)O2)C1)O
• Title of publication: Bioactive 6S-Styryllactone Constituents of Polyalthia parviflora.
• Authors of publication: Liou, Jing-Ru; Wu, Tung-Ying; Thang, Tran Dinh; Hwang, Tsong-Long; Wu, Chin-Chun; Cheng, Yuan-Bin; Chiang, Michael Y.; Lan, Yu-Hsuan; El-Shazly, Mohamed; Wu, Shwu-Li; Beerhues, Ludger; Yuan, Shyng-Shiou; Hou, Ming-Feng; Chen, Shu-Li; Chang, Fang-Rong; Wu, Yang-Chang
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 2626 - 2632
• a: 7.8491 ± 0.0004 Å
• b: 6.205 ± 0.0004 Å
• c: 11.2346 ± 0.0006 Å
• α: 90°
• β: 95.747 ± 0.003°
• γ: 90°
• Cell volume: 544.42 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0243
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No