Structure determination of the theophylline-nicotinamide cocrystal: a combined powder XRD, 1D solid-state NMR, and theoretical calculation study
文献类型：期刊论文
| 作者 | Li, Ping1,2; Chu, Yueying3; Wang, Lin1; Wenslow, Robert M., Jr.4; Yu, Kaichao2; Zhang, Hailu1; Deng, Zongwu1 |
| 刊名 | CRYSTENGCOMM
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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