Information card for entry 1515044

Structure parameters

• Formula: C29 H26 Cl N3 O5
• Calculated formula: C29 H26 Cl N3 O5
• SMILES: Clc1cc2c(N(C(=O)[C@@]32CC=C([C@@H](C3(C#N)C#N)C(=O)OC)C(=O)OC(C)(C)C)Cc2ccccc2)cc1
• 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: 9.5107 ± 0.0004 Å
• b: 10.1897 ± 0.0005 Å
• c: 27.7823 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2692.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No