Information card for entry 7704183

Structure parameters

• Formula: C14 H10 Br N O4
• Calculated formula: C14 H10 Br N O4
• SMILES: Brc1c(cccc1)COC(=O)c1ccc(N(=O)=O)cc1
• 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: 7.1524 ± 0.0007 Å
• b: 9.2277 ± 0.001 Å
• c: 10.941 ± 0.0011 Å
• α: 76.639 ± 0.004°
• β: 70.963 ± 0.004°
• γ: 77.997 ± 0.003°
• Cell volume: 657.2 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No