Information card for entry 7217194

Structure parameters

• Formula: C14 H14 Br N O4
• Calculated formula: C14 H14 Br N O4
• SMILES: Brc1ccc(NC(=O)OCC[C@@H]2C(=C)C(=O)OC2)cc1
• Title of publication: Winolides A-C, bioactive sesquiterpene lactones with unusual 5,6-secoeudesmane frameworks from Inula wissmanniana
• Authors of publication: Cheng, Xiangrong; Shao, Wen-Hao; Zhang, Shoude; Wang, Guowei; Shan, Lei; Shen, Yunheng; Sun, Qingyan; Jin, Huizi; Zhang, Weidong
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 6.2368 ± 0.0015 Å
• b: 19.469 ± 0.005 Å
• c: 11.972 ± 0.003 Å
• α: 90°
• β: 104.381 ± 0.004°
• γ: 90°
• Cell volume: 1408.1 ± 0.6 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No