Information card for entry 4023171

Structure parameters

• Formula: C28 H33 N3 O
• Calculated formula: C28 H33 N3 O
• SMILES: N1(C(=N[C@@H](Cc2ccccc2)CO)N([C@@H]([C@H]1c1c(cccc1)C)c1c(C)cccc1)C)C
• Title of publication: Optical Resolution of (\±)-1,2-Bis(2-methylphenyl)ethylene-1,2-diamine as a Chiral Framework for 2-Iminoimidazolidine with 2-Methylphenyl Pendant and the Guanidine-Catalyzed Asymmetric Michael Reaction of tert-Butyl Diphenyliminoacetate and Ethyl Acrylate
• Authors of publication: Akemi Ryoda; Nana Yajima; Toyokazu Haga; Takuya Kumamoto; Waka Nakanishi; Masatoshi Kawahata; Kentaro Yamaguchi; Tsutomu Ishikawa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 133 - 141
• a: 8.1113 ± 0.0012 Å
• b: 14.058 ± 0.002 Å
• c: 21.632 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2466.7 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0714
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No