Information card for entry 7152417

Structure parameters

• Formula: C21 H31 O6.5
• Calculated formula: C21 H31 O6.5
• SMILES: O1[C@](CCCCCCCCCC)(C)C=C/C1=C1\C(=O)[C@H](OC1=O)CC(=O)O.O
• Title of publication: Isolation, antimicrobial activity, and absolute configuration of the furylidene tetronic acid core of pestalotic acids A-G.
• Authors of publication: Zhang, Fan; Ding, Gang; Li, Li; Cai, Xiaoyue; Si, Yikang; Guo, Liangdong; Che, Yongsheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 27
• Pages of publication: 5307 - 5314
• a: 56.216 ± 0.011 Å
• b: 4.9368 ± 0.001 Å
• c: 15.39 ± 0.003 Å
• α: 90°
• β: 101.42 ± 0.03°
• γ: 90°
• Cell volume: 4186.6 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No