Information card for entry 4122882

Structure parameters

• Common name: MGC-109
• Formula: C17 H14 Cl N O4
• Calculated formula: C17 H14 Cl N O4
• SMILES: c1(ccc(cc1)[C@@]1(C[C@H]1OC(=O)c1ccc(cc1)N(=O)=O)C)Cl
• Title of publication: Copper-Catalyzed Diastereo- and Enantioselective Desymmetrization of Cyclopropenes: Synthesis of Cyclopropylboronates.
• Authors of publication: Parra, Alejandro; Amenós, Laura; Guisán-Ceinos, Manuel; López, Aurora; García Ruano, José Luis; Tortosa, Mariola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141031133923007
• a: 7.134 ± 0.0002 Å
• b: 10.6384 ± 0.0003 Å
• c: 21.0677 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1598.92 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No