Information card for entry 4027242

Structure parameters

• Formula: C14 H12 Cl F O3
• Calculated formula: C14 H12 Cl F O3
• SMILES: Clc1cc2C=C([C@](F)(c2cc1)C(=O)C)C(=O)OCC
• Title of publication: Gold-Catalyzed Simultaneous Formation of C-C, C=O, and C-F bonds in the Presence of Selectfluor: A Synthesis of Fluoroindenes from Allene Esters
• Authors of publication: Yunkui Liu; Jie Zhu; Jianqiang Qian; Zhenyuan Xu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5411 - 5417
• a: 8.189 ± 0.0006 Å
• b: 7.185 ± 0.0005 Å
• c: 11.259 ± 0.0007 Å
• α: 90°
• β: 93.555 ± 0.002°
• γ: 90°
• Cell volume: 661.18 ± 0.08 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.1222
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No