Information card for entry 1504242

Structure parameters

• Formula: C20 H17 Cl2 N O
• Calculated formula: C20 H17 Cl2 N O
• SMILES: c1c(ccc(c1)C1=C(c2ccc(cc2)Cl)N2[C@@H](CC1=O)CCC2)Cl
• Title of publication: Excess substrate is a spectator ligand in a rhodium-catalyzed asymmetric [2 + 2 + 2] cycloaddition of alkenyl isocyanates with tolanes.
• Authors of publication: Oinen, Mark Emil; Yu, Robert T.; Rovis, Tomislav
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4934 - 4937
• a: 12.5109 ± 0.0004 Å
• b: 15.341 ± 0.0005 Å
• c: 17.9478 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3444.72 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0897
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No