The crystal structure of metolazone has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Metolazone crystallizes in space group P-1 (#2) with a = 8.1976(5), b = 14.4615(69), c = 16.0993(86) Å, α = 115.009(18), β = 90.096(7), γ = 106.264(4)°, V = 1644.52(9) Å3, and Z = 4. The broad (02-1) peak at 3.42° 2θ indicates stacking faults along this direction. The crystal structure consists of alternating polar and hydrocarbon layers parallel to the ac-plane. Only one of the sulfonamide groups acts as a hydrogen bond donor. Both ring nitrogen atoms act as hydrogen bond donors, but one forms an N–H···N hydrogen bond, while the other participates in an N–H···O bond. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™, to replace entry 00-066-1624.

中文翻译：

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美托拉宗的晶体结构，C16H16ClN3O3S

美托拉宗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。美托拉宗在空间群中结晶磷-1 (#2) 与一种= 8.1976(5),b= 14.4615(69),C= 16.0993(86) 埃，α= 115.009(18),β= 90.096(7),γ= 106.264(4)°,五= 1644.52(9) Å3， 和Z= 4. 3.42° 2 处的宽峰 (02-1)θ表示沿该方向的堆垛层错。晶体结构由交替的极性层和烃层组成，平行于交流-飞机。只有一个磺酰胺基团充当氢键供体。两个环氮原子都作为氢键供体，但一个形成N-H···N氢键，而另一个参与N-H···O键。粉末图案已提交给 ICDD® 以包含在粉末衍射文件™ 中，以取代条目 00-066-1624。