Information card for entry 7151064

Structure parameters

• Formula: C20 H20 Cl N O2
• Calculated formula: C20 H20 Cl N O2
• SMILES: Clc1ccc([C@H](c2c3c([nH]c2)ccc(OC)c3)CC(=O)CC)cc1
• Title of publication: Organocatalytic enantioselective indole alkylations of alpha,beta-unsaturated ketones.
• Authors of publication: Chen, Wei; Du, Wei; Yue, Lei; Li, Rui; Wu, Yong; Ding, Li-Sheng; Chen, Ying-Chun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 816 - 821
• a: 5.148 ± 0.0001 Å
• b: 15.808 ± 0.0003 Å
• c: 21.3073 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1733.98 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0302
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No