Information card for entry 4118980

Structure parameters

• Formula: C19 H17 Cl N2 O
• Calculated formula: C19 H17 Cl N2 O
• SMILES: Clc1ccc(cc1)/C=C/[C@H]1C([C@@]2(CC[C@H]1C(=O)C2)C)(C#N)C#N
• Title of publication: Stereodivergence in Amine-Catalyzed Regioselective [4 + 2] Cycloadditions of β-Substituted Cyclic Enones and Polyconjugated Malononitriles
• Authors of publication: Xin Feng; Zhi Zhou; Rong Zhou; Qing-Qing Zhou; Lin Dong; Ying-Chun Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19942 - 19947
• a: 7.778 ± 0.0016 Å
• b: 10.516 ± 0.002 Å
• c: 11.757 ± 0.002 Å
• α: 115.63 ± 0.03°
• β: 100.45 ± 0.03°
• γ: 100.87 ± 0.03°
• Cell volume: 813.1 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No