Information card for entry 7130438

Structure parameters

• Formula: C30 H32 Cl F O3
• Calculated formula: C30 H32 Cl F O3
• SMILES: Clc1ccccc1[C@@]1(C=C(c2ccccc2)C[C@H]([C@H]1C(=O)O)c1ccc(F)cc1)C.O(CC)CC.Clc1ccccc1[C@]1(C=C(c2ccccc2)C[C@@H]([C@@H]1C(=O)O)c1ccc(F)cc1)C.O(CC)CC
• Title of publication: KOtBu-promoted Michael/aldol/ring-opening cascade reaction of cyclobutanones with chalcones
• Authors of publication: Wang, Biao; Zhong, Han; Tian, Xu
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.4244 ± 0.0008 Å
• b: 9.7735 ± 0.0008 Å
• c: 16.0599 ± 0.0013 Å
• α: 105.511 ± 0.007°
• β: 106.708 ± 0.007°
• γ: 93.809 ± 0.007°
• Cell volume: 1348.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No