Information card for entry 4023172

Structure parameters

• Formula: C26 H29 N3 O
• Calculated formula: C26 H29 N3 O
• SMILES: N(=C\1N([C@H](c2ccccc2)[C@H](N1C)c1ccccc1)C)/[C@@H](Cc1ccccc1)CO
• 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: 27.759 ± 0.004 Å
• b: 7.6628 ± 0.001 Å
• c: 10.4877 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2230.9 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No