Information card for entry 7112688

Structure parameters

• Formula: C18 H16 Cl N O2
• Calculated formula: C18 H16 Cl N O2
• SMILES: Clc1ccc([C@@H]2C[C@]32N(Cc2ccccc2)C(=O)OC3)cc1.Clc1ccc([C@H]2C[C@@]32N(Cc2ccccc2)C(=O)OC3)cc1
• Title of publication: Guiding the nitrogen nucleophile to the middle: palladium-catalyzed decarboxylative cyclopropanation of 2-alkylidenetrimethylene carbonates with isocyanates
• Authors of publication: Shintani, Ryo; Moriya, Kohei; Hayashi, Tamio
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 11
• Pages of publication: 3057 - 3059
• a: 9.369 ± 0.005 Å
• b: 16.869 ± 0.009 Å
• c: 9.901 ± 0.007 Å
• α: 90°
• β: 102.76 ± 0.02°
• γ: 90°
• Cell volume: 1526.2 ± 1.6 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No