Information card for entry 4030028

Structure parameters

• Formula: C15 H14 Br N O4
• Calculated formula: C15 H14 Br N O4
• SMILES: Br[C@@H]1[C@H]2OC(=O)[C@H]3C[C@@H]1CN(C(=O)Oc1ccccc1)[C@@H]23
• 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: 6.283 ± 0.011 Å
• b: 7.551 ± 0.013 Å
• c: 8.088 ± 0.013 Å
• α: 93.44 ± 0.018°
• β: 106.67 ± 0.016°
• γ: 109.007 ± 0.016°
• Cell volume: 342.5 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No