Information card for entry 4029811

Structure parameters

• Formula: C24 H20 Br N O2
• Calculated formula: C24 H20 Br N O2
• SMILES: Brc1ccc2c([C@H]3[C@H](C(=O)c4ccc(C#N)cc4)C4=C(CCCC4)[C@H](C3)O2)c1
• Title of publication: Asymmetric Annulation of 3-Alkynylacrylaldehydes with Styrene-Type Olefins by Synergetic Relay Catalysis from AgOAc and Chiral Phosphoric Acid.
• Authors of publication: Zhang, Hao; Zhu, Le; Wang, Shaozhong; Yao, Zhu-Jun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 15
• Pages of publication: 7063 - 7074
• a: 10.7032 ± 0.0012 Å
• b: 14.9947 ± 0.0017 Å
• c: 25.551 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4100.7 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1277
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No