Information card for entry 4022866

Structure parameters

• Formula: C20 H19 Cl N O3
• Calculated formula: C20 H19 Cl N O3
• SMILES: s1c(ccc1)C(=O)/C=C\[C@](C(=O)OC(C)(C)C)(C#N)c1ccccc1
• Title of publication: Organocatalytic Enantioselective Nucleophilic Vinylic Substitution by α-Substituted-α-Cyanoacetates under Phase-Transfer Conditions
• Authors of publication: Mark Bell; Thomas B. Poulsen; Karl Anker Jørgensen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3053 - 3056
• a: 6.1101 ± 0.0002 Å
• b: 16.2044 ± 0.0005 Å
• c: 9.8807 ± 0.0003 Å
• α: 90°
• β: 95.641 ± 0.002°
• γ: 90°
• Cell volume: 973.56 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No