Information card for entry 1571688

Structure parameters

• Formula: C19 H15 Cl O
• Calculated formula: C19 H15 Cl O
• SMILES: Clc1ccc(cc1)C#C[C@]1(C[C@H]1c1ccccc1)C(=O)C
• Title of publication: Kinetic resolution of 1-(1-alkynyl)cyclopropyl ketones <i>via</i> gold-catalyzed divergent (4 + 4) cycloadditions: stereoselective access to furan fused eight-membered heterocycles.
• Authors of publication: Wang, Xunhua; Lv, Ruifeng; Li, Xiaoxun
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 9361 - 9368
• a: 5.4676 ± 0.0008 Å
• b: 10.7252 ± 0.0015 Å
• c: 26.292 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1541.8 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0595
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No