Information card for entry 4030027

Structure parameters

• Formula: C21 H18 Br N O4
• Calculated formula: C21 H18 Br N O4
• SMILES: Br[C@@H]1[C@H]2[C@@H](c3ccccc3)N(C(=O)Oc3ccccc3)[C@@H]1[C@@H]1[C@@H](C(=O)O1)C2
• Title of publication: Enantioselective Diels-Alder Reaction of 1,2-Dihydropyridines with Aldehydes Using β-Amino Alcohol Organocatalyst.
• Authors of publication: Kohari, Yoshihito; Okuyama, Yuko; Kwon, Eunsang; Furuyama, Taniyuki; Kobayashi, Nagao; Otuki, Teppei; Kumagai, Jun; Seki, Chigusa; Uwai, Koji; Dai, Gang; Iwasa, Tatsuo; Nakano, Hiroto
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9500 - 9511
• a: 9.7466 ± 0.0007 Å
• b: 9.9284 ± 0.0007 Å
• c: 18.783 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1817.6 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0348
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No