Information card for entry 7150997

Structure parameters

• Formula: C20 H21 Cl N2 O
• Calculated formula: C20 H21 Cl N2 O
• SMILES: Clc1ccc([C@@H]2CC(=O)C[C@@]3([C@H]2C[C@H](CC3)C)C(C#N)C#N)cc1
• Title of publication: Stereoselective desymmetrisation of prochiral α,α-dicyanoalkenes via domino Michael‒Michael addition reactions
• Authors of publication: Kang, Tai-Ran; Xie, Jian-Wu; Du, Wei; Feng, Xin; Chen, Ying-Chun
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 2673 - 2675
• a: 6.088 ± 0.0012 Å
• b: 14.543 ± 0.003 Å
• c: 9.779 ± 0.002 Å
• α: 90°
• β: 90.63 ± 0.03°
• γ: 90°
• Cell volume: 865.8 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0332
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No