Information card for entry 7154977

Structure parameters

• Chemical name: (2R,3R)-dimethyl 2-cyano-3-phenyl-2-(pyridin-4-yl)cyclopropane-1,1-dicarboxylate
• Formula: C19 H16 N2 O4
• Calculated formula: C19 H16 N2 O4
• SMILES: c1ccccc1[C@H]1C([C@]1(C#N)c1ccncc1)(C(=O)OC)C(=O)OC.c1ccccc1[C@@H]1C([C@@]1(C#N)c1ccncc1)(C(=O)OC)C(=O)OC
• Title of publication: Enantioselective cyclopropanation of (Z)-3-substituted-2-(4-pyridyl)-acrylonitriles catalyzed by Cinchona ammonium salts.
• Authors of publication: Del Fiandra, Claudia; Moccia, Maria; Adamo, Mauro F. A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3105 - 3111
• a: 9.5857 ± 0.0004 Å
• b: 10.48 ± 0.0005 Å
• c: 16.9107 ± 0.0008 Å
• α: 90°
• β: 100.401 ± 0.0012°
• γ: 90°
• Cell volume: 1670.9 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No