Information card for entry 1544189

Structure parameters

• Formula: C24 H27 Br N2 O2
• Calculated formula: C24 H27 Br N2 O2
• SMILES: Brc1ccccc1C(=O)C1=C(NCc2ccccc2)CCC1C(=O)NC(C)(C)C
• Title of publication: 1,4-Addition Ugi Reaction Using Cyclic α,β-Unsaturated Ketone as Substrate.
• Authors of publication: Lu, Kui; Ma, Yantao; Gao, Meile; Liu, Yan; Li, Ming; Xu, Chuanming; Zhao, Xia; Yu, Peng
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 5038 - 5041
• a: 13.636 ± 0.003 Å
• b: 10.254 ± 0.002 Å
• c: 30.557 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4272.6 ± 1.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No