Information card for entry 7704181

Structure parameters

• Formula: C14 H11 Br O2
• Calculated formula: C14 H11 Br O2
• SMILES: Brc1c(cccc1)COC(=O)c1ccccc1
• Title of publication: Alkali-metal organomagnesiate complexes as catalysts for highly chemoselective crossed-Tishchenko reactions.
• Authors of publication: Guo, Zhiqiang; Pang, Tengfei; Wang, Yakong; Zhang, Yongbin; Wei, Xuehong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 19
• Pages of publication: 6418 - 6424
• a: 8.2096 ± 0.0012 Å
• b: 8.2608 ± 0.0012 Å
• c: 9.391 ± 0.0013 Å
• α: 76.231 ± 0.006°
• β: 81.102 ± 0.005°
• γ: 84.399 ± 0.005°
• Cell volume: 609.9 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No