Information card for entry 4027967

Structure parameters

• Formula: C27 H30 Cl N3 O3
• Calculated formula: C27 H30 Cl N3 O3
• SMILES: c12ccc(cc1)CCc1ccc(cc1n1c[n+]3c(COC[C@H]3c3ccccc3)n1)CC2.[Cl-].O.O
• Title of publication: Enantioselective β-Boration of Acyclic Enones by a [2.2]Paracyclophane-Based N-Heterocyclic Carbene Copper(I) Catalyst
• Authors of publication: Lei Zhao; Yudao Ma; Fuyan He; Wenzeng Duan; Jianqiang Chen; Chun Song
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1677 - 1681
• a: 9.174 ± 0.004 Å
• b: 11.595 ± 0.004 Å
• c: 23.778 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2529.3 ± 1.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0932
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No