Information card for entry 4036401

Structure parameters

• Formula: C27.5 H30.5 Cl1.5 N2 O3
• Calculated formula: C27.5 H30.5 Cl1.5 N2 O3
• SMILES: ClC(Cl)Cl.O=C(NCc1ccccc1)[C@H]([C@H](CC(=O)NCc1ccccc1)c1ccc(OC)cc1)C
• Title of publication: Enantioselective NHC-Catalyzed Redox [4 + 2]-Hetero-Diels-Alder Reactions Using α,β-Unsaturated Trichloromethyl Ketones as Amide Equivalents.
• Authors of publication: Attaba, Nassilia; Taylor, James E.; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9728 - 9739
• a: 9.96 ± 0.002 Å
• b: 18.65 ± 0.004 Å
• c: 28.449 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5284.5 ± 1.8 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 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: 0.0791
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No