Information card for entry 1554998

Structure parameters

• Formula: C26 H31 Br N2 O3
• Calculated formula: C26 H31 Br N2 O3
• SMILES: Brc1ccc(cc1)[C@@]1(C(=C(C(=O)N([C@H]1C(=O)NC(C)(C)C)CCC)C)c1ccccc1)O.Brc1ccc(cc1)[C@]1(C(=C(C(=O)N([C@@H]1C(=O)NC(C)(C)C)CCC)C)c1ccccc1)O
• Title of publication: Unexpected Synthesis of 5,6-Dihydropyridin-2(1H)-ones by a Domino Ugi/Aldol/Hydrolysis Reaction Starting from Baylis-Hillman Phosphonium Salts.
• Authors of publication: Zeng, Xiao-Hua; Wang, Hong-Mei; Ding, Ming-Wu
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2234 - 2237
• a: 9.6121 ± 0.0018 Å
• b: 11.761 ± 0.002 Å
• c: 13.648 ± 0.003 Å
• α: 98.331 ± 0.003°
• β: 109.571 ± 0.003°
• γ: 113.637 ± 0.003°
• Cell volume: 1260.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No