Information card for entry 7128562

Structure parameters

• Formula: C19 H14 Br2 N2
• Calculated formula: C19 H14 Br2 N2
• SMILES: c1(Br)ccc(cc1)Cc1nc(ncc1)/C=C/c1ccc(Br)cc1
• Title of publication: Ruthenium-catalyzed room-temperature coupling of α-keto sulfoxonium ylides and cyclopropanols for δ-diketone synthesis.
• Authors of publication: Fang, Lili; Fan, Shuaixin; Wu, Weiping; Li, Tielei; Zhu, Jin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 60
• Pages of publication: 7386 - 7389
• a: 17.235 ± 0.003 Å
• b: 5.705 ± 0.0011 Å
• c: 18.5 ± 0.004 Å
• α: 90°
• β: 111.66 ± 0.014°
• γ: 90°
• Cell volume: 1690.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0256
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No