Information card for entry 1514791

Structure parameters

• Formula: C19.5 H18.5 Cl2.5 N O
• Calculated formula: C19.5 H18.5 Cl2.5 N O
• SMILES: Clc1ccc2c(c1)C(CCc1ccccc1)C1(NC2=O)CC1.ClC(Cl)Cl
• Title of publication: Rh(iii)-catalyzed C‒H activation/cycloaddition of benzamides and methylenecyclopropanes: divergence in ring formation
• Authors of publication: Cui, Sunliang; Zhang, Yan; Wu, Qifan
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 3421
• a: 23.247 ± 0.0016 Å
• b: 9.9836 ± 0.0007 Å
• c: 16.0069 ± 0.0011 Å
• α: 90°
• β: 90.649 ± 0.006°
• γ: 90°
• Cell volume: 3714.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1281
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.2495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No