Information card for entry 4126206

Structure parameters

• Formula: C21 H22 Cl3 N3 O3
• Calculated formula: C21 H22 Cl3 N3 O3
• SMILES: Clc1c([C@@H](NC(=O)OC(C)(C)C)[C@@H](Cl)C(=O)N2c3ncccc3CC2)ccc(Cl)c1
• Title of publication: α-Halo Amides as Competent Latent Enolates: Direct Catalytic Asymmetric Mannich-Type Reaction.
• Authors of publication: Sun, Bo; Balaji, Pandur Venkatesan; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 24
• Pages of publication: 8295 - 8301
• a: 19.4252 ± 0.0006 Å
• b: 19.4252 ± 0.0006 Å
• c: 12.1355 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3965.7 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No