Information card for entry 4121938

Structure parameters

• Formula: C15 H18 Cl N O
• Calculated formula: C15 H18 Cl N O
• SMILES: ClCC(=O)N(C1=CCCCC1)Cc1ccccc1
• Title of publication: How do analogous alpha-chloroenamides and alpha-iodoenamides give different product distributions in 5-endo radical cyclizations?
• Authors of publication: Curran, Dennis P.; Guthrie, David B.; Geib, Steven J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Journal issue: 26
• Pages of publication: 8437 - 8445
• a: 8.852 ± 0.005 Å
• b: 9.106 ± 0.005 Å
• c: 9.389 ± 0.005 Å
• α: 90°
• β: 113.263 ± 0.009°
• γ: 90°
• Cell volume: 695.3 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No