Information card for entry 7224438

Structure parameters

• Formula: C24 H28 Cl2 O7
• Calculated formula: C24 H28 Cl2 O7
• SMILES: Clc1c(O)c(c(OC)c(Cl)c1C)[C@@H]1[C@H](Cc2c1c(c(O)cc2O)C=O)C(O)(C)C.O=C(C)C.Clc1c(O)c(c(OC)c(Cl)c1C)[C@H]1[C@@H](Cc2c1c(c(O)cc2O)C=O)C(O)(C)C.O=C(C)C
• Title of publication: Isolation, resolution and biological evaluation of pestalachlorides E and F containing both point and axial chirality
• Authors of publication: Xing, Qian; Gan, Li-She; Mou, Xiao-Feng; Wang, Wei; Wang, Chang-Yun; Wei, Mei-Yan; Shao, Chang-Lun
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 27
• Pages of publication: 22653
• a: 19.1983 ± 0.0008 Å
• b: 10.9513 ± 0.0004 Å
• c: 22.9245 ± 0.0009 Å
• α: 90°
• β: 96.2213 ± 0.0016°
• γ: 90°
• Cell volume: 4791.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1723
• 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