Information card for entry 1517408

Structure parameters

• Formula: C11 H11 Cl O2
• Calculated formula: C11 H11 Cl O2
• SMILES: Clc1ccc([C@@H]2C[C@H](OC2=O)C)cc1
• Title of publication: Small Changes Result in Large Differences: Discovery of (-)-Incrustoporin Derivatives as Novel Antiviral and Antifungal Agents.
• Authors of publication: Lu, Aidang; Wang, Jinjin; Liu, Tengjiao; Han, Jian; Li, Yinhui; Su, Min; Chen, Jianxin; Zhang, Hui; Wang, Lizhong; Wang, Qingmin
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2014
• Journal volume: 62
• Journal issue: 35
• Pages of publication: 8799 - 8807
• a: 6.1375 ± 0.0012 Å
• b: 7.7099 ± 0.0015 Å
• c: 20.954 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 991.5 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No