Information card for entry 7117097

Structure parameters

• Formula: C20 H19 Br
• Calculated formula: C20 H19 Br
• SMILES: Brc1ccc(cc1)/C=C/1CCC(C1)/C=C\c1ccccc1
• Title of publication: Palladium-catalyzed ring opening of norbornene: efficient synthesis of methylenecyclopentane derivatives
• Authors of publication: Xin-Xing Wu; Yi Shen; Wen-Long Chen; Si Chen; Xin-Hua Hao; Yu Xia; Peng-Fei Xu; Yong-Min Liang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8031
• a: 6.0119 ± 0.0006 Å
• b: 15.806 ± 0.0014 Å
• c: 8.3765 ± 0.0008 Å
• α: 90°
• β: 98.292 ± 0.009°
• γ: 90°
• Cell volume: 787.65 ± 0.13 ų
• Cell temperature: 290.92 ± 0.1 K
• Ambient diffraction temperature: 290.92 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No