Information card for entry 7245075

Structure parameters

• Formula: C20 H13 Cl O5
• Calculated formula: C20 H13 Cl O5
• SMILES: Clc1ccc2c(c1O)[C@@H](O)[C@H]1O[C@H]1C12Oc2c3c(O1)cccc3ccc2
• Title of publication: Total synthesis, structure revision and cytotoxic activity of Sch 53825 and its derivatives
• Authors of publication: Xu, Leichuan; Ma, Haoyun; An, Xinkun; Li, Yihao; Zhang, Qian; Liu, Xinlei; Wang, Mingan
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 27
• Pages of publication: 17629 - 17636
• a: 5.15545 ± 0.00011 Å
• b: 11.604 ± 0.0002 Å
• c: 25.9405 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1551.86 ± 0.05 ų
• Cell temperature: 117.65 ± 0.1 K
• Ambient diffraction temperature: 117.65 ± 0.1 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: 0.0386
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No