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Crystal structure of bisoprolol fumarate Form I, (C18H32NO4) (C4H2O4)0.5
Powder Diffraction ( IF 0.3 ) Pub Date : 2019-09-20 , DOI: 10.1017/s0885715619000757 James A. Kaduk , Amy M. Gindhart , Thomas N. Blanton
Powder Diffraction ( IF 0.3 ) Pub Date : 2019-09-20 , DOI: 10.1017/s0885715619000757 James A. Kaduk , Amy M. Gindhart , Thomas N. Blanton
The crystal structure of bisoprolol fumarate Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Bisoprolol fumarate Form I crystallizes in space group P -1 (#2) with a = 8.165 70(5) Å, b = 8.516 39(12) Å, c = 16.751 79(18) Å, α = 89.142(1)°, β = 78.155(1)°, γ = 81.763(1)°, V = 1128.265(10) Å3 , and Z = 2. The neutral side chain of the bisoprolol cation is probably disordered. The cation and anion are linked by N–H⋯O and O–H⋯O hydrogen bonds. The cations are also linked by N–H⋯O hydrogen bonds. The result is alternating layers of hydrophilic and hydrophobic layers parallel to the ab -plane. The density of the structure is relatively low at 1.130 g cm−3 , but there are no obvious voids in the structure. The powder pattern is included in the Powder Diffraction File™ as entry 00-066-1625.
中文翻译:
富马酸比索洛尔 I 型的晶体结构 (C18H32NO4) (C4H2O4)0.5
富马酸比索洛尔 I 型的晶体结构已使用同步加速器 X 射线粉末衍射数据进行求解和改进,并使用密度泛函技术进行了优化。富马酸比索洛尔 I 型在空间群中结晶磷 -1 (#2) 与一种 = 8.165 70(5) 埃,b = 8.516 39(12)埃,C = 16.751 79(18)埃,α = 89.142(1)°,β = 78.155(1)°,γ = 81.763(1)°,五 = 1128.265(10) Å3 , 和Z = 2. 比索洛尔阳离子的中性侧链可能是无序的。阳离子和阴离子通过 N-H⋯O 和 O-H⋯O 氢键连接。阳离子也通过 N-H⋯O 氢键连接。结果是交替的亲水层和疏水层平行于抗体 -飞机。该结构的密度相对较低,为 1.130 g cm-3 ,但结构中没有明显的空隙。粉末图案作为条目 00-066-1625 包含在 Powder Diffraction File™ 中。
更新日期:2019-09-20
中文翻译:
富马酸比索洛尔 I 型的晶体结构 (C18H32NO4) (C4H2O4)0.5
富马酸比索洛尔 I 型的晶体结构已使用同步加速器 X 射线粉末衍射数据进行求解和改进,并使用密度泛函技术进行了优化。富马酸比索洛尔 I 型在空间群中结晶