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1-环丙基-6-氟-4-氧代-7-(哌嗪-4-鎓-1-基)-1,4-二氢喹啉-3-羧酸六水合物在120 K下的重新测定和不变形精修

Redetermination and invariom refinement of 1-cyclo-propyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydro-quinoline-3-carboxyl-ate hexa-hydrate at 120 K.

作者信息

Fabbiani Francesca P A, Dittrich Birger

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Nov 13;64(Pt 12):o2354-5. doi: 10.1107/S1600536808037409.

DOI:10.1107/S1600536808037409
PMID:21581328
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2959848/
Abstract

The structure of the title compound, C(17)H(18)FN(3)O(3)·6H(2)O, has been redetermined at 120 K. An invariom refinement, a structural refinement using aspherical scattering factors from theoretically predicted multipole population parameters, yields accurate geometry and anisotropic displacement parameters, including hydrogen-bonding parameters. All potential hydrogen-bond donors and acceptors are involved in hydrogen bonding, forming an intricate three-dimensional network of N-H⋯O and O-H⋯O bonds.

摘要

标题化合物C(17)H(18)FN(3)O(3)·6H(2)O的结构已在120 K下重新测定。不变形精修，即使用从理论预测的多极布居参数得出的非球形散射因子进行结构精修，可得出精确的几何结构和各向异性位移参数，包括氢键参数。所有潜在的氢键供体和受体都参与形成氢键，形成了一个由N-H⋯O和O-H⋯O键构成的复杂三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/47d5/2959848/4927b266afbb/e-64-o2354-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/47d5/2959848/4927b266afbb/e-64-o2354-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/47d5/2959848/4927b266afbb/e-64-o2354-fig1.jpg

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本文引用的文献

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Bacterial topoisomerase inhibitors: quinolone and pyridone antibacterial agents.细菌拓扑异构酶抑制剂：喹诺酮类和吡啶酮类抗菌剂。
Chem Rev. 2005 Feb;105(2):559-92. doi: 10.1021/cr030101q.