Information card for entry 4117942

Structure parameters

• Formula: C33 H25 Br3 N4 O
• Calculated formula: C33 H25 Br3 N4 O
• SMILES: Brc1c(N2C(N3C(=N2)CO[C@H]2[C@@H]3c3c(cccc3)C2)=C2N(c3ccccc3)CCc3ccccc23)c(Br)cc(Br)c1
• Title of publication: Catalytic Asymmetric α-Acylation of Tertiary Amines Mediated by a Dual Catalysis Mode: N-Heterocyclic Carbene and Photoredox Catalysis
• Authors of publication: Daniel A. DiRocco; Tomislav Rovis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8094 - 8097
• a: 9.0959 ± 0.0004 Å
• b: 16.5417 ± 0.0007 Å
• c: 18.7217 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2816.9 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0663
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No