Information card for entry 1518375

Structure parameters

• Formula: C13 H13 Cl O3
• Calculated formula: C13 H13 Cl O3
• SMILES: O1C(=O)C=CC[C@H]1[C@H](O)[C@H](Cl)c1ccccc1
• 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: 7.4066 ± 0.0002 Å
• b: 9.4215 ± 0.0003 Å
• c: 17.4684 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1218.97 ± 0.06 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: 0.0222
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No