Information card for entry 1504099

Structure parameters

• Formula: C14 H14 Cl N O
• Calculated formula: C14 H14 Cl N O
• SMILES: ClCC1c2c(c3c(n2CCC1)cccc3)C=O
• Title of publication: Photoinduced Intramolecular addition of 3-acyl-2-haloindoles to alkenes.
• Authors of publication: Lu, Shen-Ci; Duan, Xiao-Yong; Shi, Zong-Jun; Li, Bing; Ren, Yu-Wei; Zhang, Wei; Zhang, Yong-Hui; Tu, Zhi-Feng
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 3902 - 3905
• a: 9.601 ± 0.004 Å
• b: 10.575 ± 0.005 Å
• c: 12.022 ± 0.005 Å
• α: 90°
• β: 92.744 ± 0.007°
• γ: 90°
• Cell volume: 1219.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No