Information card for entry 4028015

Structure parameters

• Formula: C36 H26 F2 O2
• Calculated formula: C36 H26 F2 O2
• SMILES: Fc1ccc(C2=C(C3(C(=O)[C@]45OC(=C([C@]24CC5)c2ccccc2)c2ccc(F)cc2)CC3)c2ccccc2)cc1.Fc1ccc(C2=C(C3(C(=O)[C@@]45OC(=C([C@@]24CC5)c2ccccc2)c2ccc(F)cc2)CC3)c2ccccc2)cc1
• Title of publication: Cu(I)-Catalyzed Domino Reaction of 3-Cyclopropylideneprop-2-en-1-ones
• Authors of publication: Maozhong Miao; Jian Cao; Jingjing Zhang; Xian Huang; Luling Wu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2687 - 2692
• a: 7.8825 ± 0.0008 Å
• b: 10.8228 ± 0.0011 Å
• c: 15.9897 ± 0.0017 Å
• α: 87.01 ± 0.002°
• β: 88.663 ± 0.002°
• γ: 76.653 ± 0.002°
• Cell volume: 1325.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No