Structure determination of the theophylline-nicotinamide cocrystal: a combined powder XRD, 1D solid-state NMR, and theoretical calculation study

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 磁共振应用研究部

	Structure determination of the theophylline-nicotinamide cocrystal: a combined powder XRD, 1D solid-state NMR, and theoretical calculation study
	Li, Ping 1,2; Chu, Yueying 3; Wang, Lin 1; Wenslow, Robert M., Jr.4; Yu, Kaichao 2; Zhang, Hailu 1; Deng, Zongwu 1
刊名	CRYSTENGCOMM
	2014
卷号	16 期号:15 页码:3141-3147
英文摘要	The crystal structure of a powder pharmaceutical cocrystal, theophylline-nicotinamide (1 : 1) crystal complex, is determined for the first time by using a combination of X-ray powder diffraction (XRPD), 1D solid state NMR, as well as density functional theory (DFT) calculations. With the aid of solid state NMR spectroscopy, a candidate structure can be determined from XRPD data by Rietveld refinement with acceptable residual variances. The structure was subjected to periodic geometry optimization, followed by NMR parameter calculations. The agreement between experimental and computed C-13 and N-15 NMR chemical shift values validates the refined structure as an accurate representation of the actual cocrystal structure. Intermolecular interactions existing in the cocrystal are further confirmed by the commonly used vibrational spectra. This study confirms that the straightforward synergistic approach offers a simple and credible way to solve the crystal structure of powder cocrystal samples.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Multidisciplinary ; Crystallography
研究领域[WOS]	Chemistry ; Crystallography
关键词[WOS]	X-RAY-DIFFRACTION ; CRYSTAL-STRUCTURE ; ANHYDROUS THEOPHYLLINE ; VIBRATIONAL-SPECTRA ; CO-CRYSTALS ; UNIT-CELL ; POLYMORPHISM ; REFINEMENT ; STABILITY ; COMPLEX
收录类别	SCI
语种	英语
WOS记录号	WOS:000333286900013
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1325]
专题	武汉物理与数学研究所_磁共振应用研究部
作者单位	1.Chinese Acad Sci, Suzhou Inst Nanotech & Nanobion, Lab Magnet Resonance Spect & Imaging, Suzhou 215123, Peoples R China 2.Huazhong Univ Sci & Technol, Sch Chem & Chem Engn, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 4.Crystal Pharmatech, Suzhou 215123, Peoples R China
推荐引用方式 GB/T 7714	Li, Ping,Chu, Yueying,Wang, Lin,et al. Structure determination of the theophylline-nicotinamide cocrystal: a combined powder XRD, 1D solid-state NMR, and theoretical calculation study[J]. CRYSTENGCOMM,2014,16(15):3141-3147.
APA	Li, Ping.,Chu, Yueying.,Wang, Lin.,Wenslow, Robert M., Jr..,Yu, Kaichao.,...&Deng, Zongwu.(2014).Structure determination of the theophylline-nicotinamide cocrystal: a combined powder XRD, 1D solid-state NMR, and theoretical calculation study.CRYSTENGCOMM,16(15),3141-3147.
MLA	Li, Ping,et al."Structure determination of the theophylline-nicotinamide cocrystal: a combined powder XRD, 1D solid-state NMR, and theoretical calculation study".CRYSTENGCOMM 16.15(2014):3141-3147.