Information card for entry 1503085

Structure parameters

• Formula: C16 H13 Br O2
• Calculated formula: C16 H13 Br O2
• SMILES: Br/C=C(OC(=O)C)/c1ccc(c2ccccc2)cc1
• Title of publication: Silver-catalyzed difunctionalization of terminal alkynes: highly regio- and stereoselective synthesis of (Z)-beta-haloenol acetates.
• Authors of publication: Chen, Zhengwang; Li, Jinghao; Jiang, Huanfeng; Zhu, Shifa; Li, Yibiao; Qi, Chaorong
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 3262 - 3265
• a: 9.977 ± 0.002 Å
• b: 5.5033 ± 0.0011 Å
• c: 13.198 ± 0.003 Å
• α: 90°
• β: 108.25 ± 0.03°
• γ: 90°
• Cell volume: 688.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1777
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No