Information card for entry 4134467

Structure parameters

• Formula: C19 H21 N O
• Calculated formula: C19 H21 N O
• SMILES: O1CCN([C@H]2C[C@@H]2c2ccc(cc2)c2ccccc2)CC1
• Title of publication: Photocatalyzed Diastereoselective Isomerization of Cinnamyl Chlorides to Cyclopropanes.
• Authors of publication: Xu, Bin; Troian-Gautier, Ludovic; Dykstra, Ryan; Martin, Robert T.; Gutierrez, Osvaldo; Tambar, Uttam K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 13
• Pages of publication: 6206 - 6215
• a: 6.2036 ± 0.0009 Å
• b: 8.1137 ± 0.0011 Å
• c: 15.041 ± 0.003 Å
• α: 90°
• β: 96.162 ± 0.01°
• γ: 90°
• Cell volume: 752.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No