The crystal structure of anhydrous beta-caffeine as determined from X-ray powder-diffraction data

Lehmann CW; Stowasser F

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The crystal structure of anhydrous beta-caffeine as determined from X-ray powder-diffraction data

机译：由X射线粉末衍射数据确定的无水β-咖啡因的晶体结构

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The crystal structure of the low-temperature form of anhydrous caffeine has been determined by using X-ray powder-diffraction data with a combined simulated-annealing/Rietveld method. Anhydrous caffeine crystallises with five crystallographically independent molecules in a monoclinic C-centred unit cell with dimensions of a=43.0390(17), b=15.0676(6) and c=6.95314(14) angstrom and a beta angle of 99.027(2)degrees.

机译：无水咖啡因的低温形式的晶体结构已通过使用X射线粉末衍射数据并结合了模拟退火/里特维尔德方法进行了测定。无水咖啡因在单斜C中心晶胞中具有五个晶体学上独立的分子结晶，尺寸为a = 43.0390（17），b = 15.0676（6）和c = 6.95314（14）埃，β角为99.027（2）度。

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《Chemistry: A European journal》 |2007年第10期|共4页
作者
Lehmann CW; Stowasser F;
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正文语种 eng
中图分类化学;
关键词
caffeine; organic crystals; real-space methods; structure elucidation; X-ray diffraction; REFINEMENT; HYDRATE; FORMS;

机译：咖啡因;有机晶体;实空间法;结构阐明;X射线衍射;精制;水合物;形式;

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1. The crystal structure of anhydrous beta-caffeine as determined from X-ray powder-diffraction data [J] . Lehmann CW, Stowasser F Chemistry: A European journal . 2007,第10期

机译：由X射线粉末衍射数据确定的无水β-咖啡因的晶体结构
2. The crystal structure of gypsum-II determined by single-crystal synchrotron X-ray diffraction data [J] . Sabrina Nazzareni, Paola Comodi, Luca Bindi, American Mineralogist . 2010,第4期

机译：用单晶同步加速器X射线衍射数据确定石膏II的晶体结构
3. The crystal structure of gypsum-II determined by single-crystal synchrotron X-ray diffraction data [J] . Sabrina nazzareni, PaoLa Comodi, LuCa bindi, The American mineralogist . 2010,第4期

机译：用单晶同步加速器X射线衍射数据确定石膏II的晶体结构
4. CHLORIDE UPTAKE BY THE OXIDE FILMS ON SINGLE CRYSTAL AND POLYCRYSTALLINE ALUMINUM AS DETERMINED USING X-RAY ABSORPTON NEAR EDGE STRUCTURE [C] . Steven Y. Yu, Paul M. Natishan, William E. OGrady International Symposium on Oxide Films, May 15-18, 2000, Toronto, Ontario . 2000

机译：X射线吸收近边缘结构测定单晶和多晶铝上氧化物膜上的氯化物吸收量
5. HyPo: Computational prediction of (hy)drogen (po)sitions in protein structures from X-ray and neutron crystallographic data. [D] . Jimenez, Francisco E. 2015

机译：HyPo：根据X射线和中子晶体学数据对蛋白质结构中（氢）位置的计算预测。
6. Crystal structure of anhydrous tripotassium citrate from laboratory X-ray powder diffraction data and DFT comparison [O] . Alagappa Rammohan, James A. Kaduk 2016

机译：从实验室X射线粉末衍射数据和DFT比较得出无水柠檬酸三钾的晶体结构
7. Comparison of X-ray powder-diffraction data of various bacterial lipopolysaccharide structures with theoretical model conformations [O] . Manfred KASTOWSKY, Thomas GUTBERLET, Hans BRADACZEK 1993

机译：各种细菌脂多糖结构与理论模型构象的X射线粉末衍射数据的比较
8. High Temperature Structure and Thermal Expansion of Some Metals as Determined by X-Ray Diffraction Data. I. Platinum, Tantalum, Niobium, and Molybdenum. [R] . Edwards, J. W., Speiser, R., Johnston, H. L. 1951

机译：用X射线衍射数据确定某些金属的高温结构和热膨胀。 I.铂，钽，铌和钼。

The crystal structure of anhydrous beta-caffeine as determined from X-ray powder-diffraction data

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