Information card for entry 4120170

Structure parameters

• Formula: C20 H25 Cl N2 O
• Calculated formula: C20 H25 Cl N2 O
• SMILES: [Cl-].O=C1N(c2c(CC(C1)c1ccccc1)cccc2)CC[NH+](C)C
• Title of publication: A Dual Lewis Base Activation Strategy for Enantioselective Carbene-Catalyzed Annulations
• Authors of publication: Javier Izquierdo; Ane Orue; Karl A. Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10634 - 10637
• a: 7.6908 ± 0.0004 Å
• b: 8.6402 ± 0.0004 Å
• c: 14.6823 ± 0.0007 Å
• α: 106.878 ± 0.002°
• β: 91.715 ± 0.002°
• γ: 99.131 ± 0.002°
• Cell volume: 918.8 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.0279
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes