Information card for entry 1551026

Structure parameters

• Formula: C22 H20 O4
• Calculated formula: C22 H20 O4
• SMILES: O=C1[C@](O)(C(=CC(=C1c1ccccc1)OC)c1ccccc1)CC(=O)C
• Title of publication: Strepantibins A-C: Hexokinase II Inhibitors from a Mud Dauber Wasp Associated Streptomyces sp.
• Authors of publication: Song, Ya-Jie; Zheng, Hong-Bo; Peng, Ai-Hong; Ma, Jia-Hui; Lu, Dan-Dan; Li, Xia; Zhang, Hang-Yu; Xie, Wei-Dong
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 1114 - 1119
• a: 8.7354 ± 0.0001 Å
• b: 10.3344 ± 0.0002 Å
• c: 18.8954 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1705.78 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0315
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No