Information card for entry 4119218

Structure parameters

• Formula: C16 H16 Cl N O2
• Calculated formula: C16 H16 Cl N O2
• SMILES: Clc1ccc(/C=C2/[C@@](C2)(C#N)C(=O)OC(C)(C)C)cc1
• Title of publication: Stereoselective Rh2(S-IBAZ)4-Catalyzed Cyclopropanation of Alkenes, Alkynes, and Allenes: Asymmetric Synthesis of Diacceptor Cyclopropylphosphonates and Alkylidenecyclopropanes
• Authors of publication: Vincent N. G. Lindsay; Dominic Fiset; Philipp J. Gritsch; Soula Azzi; André B. Charette
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1463 - 1470
• a: 5.9104 ± 0.0004 Å
• b: 9.8673 ± 0.0005 Å
• c: 25.267 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1473.56 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0619
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No