Information card for entry 1554875

Structure parameters

• Formula: C12 H13 Br O2
• Calculated formula: C12 H13 Br O2
• SMILES: Br/C(=C/C(C(=O)O)(C)C)c1ccccc1
• Title of publication: Copper-catalyzed trans-carbohalogenation of terminal alkynes with functionalized tertiary alkyl halides.
• Authors of publication: Che, Chao; Zheng, Hanliang; Zhu, Gangguo
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1617 - 1620
• a: 6.0066 ± 0.0008 Å
• b: 11.7969 ± 0.0015 Å
• c: 16.772 ± 0.002 Å
• α: 90°
• β: 97.594 ± 0.003°
• γ: 90°
• Cell volume: 1178 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No