Information card for entry 1515045

Structure parameters

• Formula: C21 H21 Br N2 O4
• Calculated formula: C21 H21 Br N2 O4
• SMILES: Brc1ccc(cc1)[C@H]1CC=C([C@H](C1(C#N)C#N)C(=O)OC)C(=O)OC(C)(C)C
• Title of publication: Highly enantioselective [4 + 2] annulations catalyzed by amino acid-based phosphines: Synthesis of functionalized cyclohexenes and 3-spirocyclohexene-2-oxindoles
• Authors of publication: Zhong, Fangrui; Han, Xiaoyu; Wang, Youqing; Lu, Yixin
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 1231
• a: 21.316 ± 0.002 Å
• b: 6.3205 ± 0.0006 Å
• c: 17.4926 ± 0.0017 Å
• α: 90°
• β: 112.859 ± 0.002°
• γ: 90°
• Cell volume: 2171.6 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No