Information card for entry 4024506

Structure parameters

• Formula: C45 H29 Br2 N4 Ni O2.5
• Calculated formula: C45 H29 Br2 N4 Ni O2.5
• Title of publication: Regioselective Syntheses of 2- and 4-Formylpyrido[2,1-b]benzoxazoles
• Authors of publication: Ke-Lai Li; Zong-Bo Du; Can-Cheng Guo; Qing-Yun Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3286 - 3292
• a: 11.174 ± 0.0013 Å
• b: 24.096 ± 0.003 Å
• c: 13.9587 ± 0.0015 Å
• α: 90°
• β: 91.454 ± 0.002°
• γ: 90°
• Cell volume: 3757.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1298
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No