Mirogabalin, C₁₂H₁₉NO₂, and mirogabalin besylate, C₁₂H₂₀NO₂⁺·C₆H₅O₃S^.

IF 1.1 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section C Structural Chemistry Pub Date : 2026-10-01 Epub Date: 2026-09-11 DOI:10.1107/S205322962600923X

Jacob K Salazar, James A Kaduk, Anja Dosen, Thomas N Blanton

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引用次数: 0

Abstract

The crystal structures of mirogabalin and mirogabalin besylate have been solved and refined using synchrotron powder X-ray diffraction data, and optimized using density functional theory (DFT) techniques. Mirogabalin crystallizes in the space group C2 (No. 5), with a = 12.2850 (4), b = 6.01139 (10), c = 17.6634 (11) Å, β = 100.838 (2)°, V = 1281.17 (8) Å³, and Z = 4 at 295 K. Mirogabalin besylate crystallizes in the space group P2₁ (No. 4), with a = 16.4631 (3), b = 9.34335 (5), c = 12.66010 (18) Å, β = 102.2750 (8)°, V = 1902.863 (17) Å³, and Z = 4 at 295 K. Both structures are layered, with hydrophilic hydrogen-bonded regions in the centers of the layers. In mirogabalin, zwitterions are linked by intra- and intermolecular N-H...O hydrogen bonds into spiral chains along the b axis, which result in linking the molecules into layers. In the besylate, discrete N-H...O and O-H...O hydrogen bonds link the cations and anions into layers parallel to the bc plane. The powder patterns have been submitted to the ICDD for inclusion in the Powder Diffraction File (PDF).

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米洛巴林，C12H19NO2和米洛巴林磺酸盐，C12H20NO2+·C6H5O3S。

利用同步加速器粉末x射线衍射数据对米罗巴林林和贝磺酸米罗巴林林的晶体结构进行了求解和细化，并利用密度泛函理论（DFT）技术对其进行了优化。Mirogabalin在C2 （No. 5）空间群中结晶，在295 K时，a = 12.2850 (4), b = 6.01139 (10), c = 17.6634 （11） Å， β = 100.838(2)°，V = 1281.17 (8) Å3, Z = 4。在295 K时，米罗gabalin在P21 （No. 4）空间群中结晶，a = 16.4631 (3), b = 9.34335 (5), c = 12.66010 （18） Å， β = 102.2750(8)°，V = 1902.863 （17） Å3, Z = 4。这两种结构都是层状的，在层的中心有亲水性氢键区。在米洛巴林中，两性离子通过分子内和分子间的N-H键连接。氢键沿着b轴形成螺旋链，从而将分子连接成层。在苯磺酸盐中，离散的N-H…O和O- h…氢键将阳离子和阴离子连接成平行于bc平面的层。粉末图案已提交给ICDD，纳入粉末衍射文件（PDF）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section C Structural Chemistry CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

1.60

自引率

12.50%

发文量

148

期刊介绍： Acta Crystallographica Section C: Structural Chemistry is continuing its transition to a journal that publishes exciting science with structural content, in particular, important results relating to the chemical sciences. Section C is the journal of choice for the rapid publication of articles that highlight interesting research facilitated by the determination, calculation or analysis of structures of any type, other than macromolecular structures. Articles that emphasize the science and the outcomes that were enabled by the study are particularly welcomed. Authors are encouraged to include mainstream science in their papers, thereby producing manuscripts that are substantial scientific well-rounded contributions that appeal to a broad community of readers and increase the profile of the authors.