Information card for entry 4119217

Structure parameters

• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: [C@]1(C(=C\c2ccccc2)\C1)(C#N)C(=O)OC(C)(C)C
• 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: 6.1432 ± 0.0003 Å
• b: 17.988 ± 0.0008 Å
• c: 12.9513 ± 0.0006 Å
• α: 90°
• β: 91.17 ± 0.003°
• γ: 90°
• Cell volume: 1430.87 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No