Information card for entry 2015004

Structure parameters

• Common name: (E)-8-(3-Chlorostyryl)-1,3,7-trimethylxanthine
• Chemical name: (E)-8-(3-chlorostyryl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
• Formula: C16 H15 Cl N4 O2
• Calculated formula: C16 H15 Cl N4 O2
• SMILES: Clc1cc(ccc1)/C=C/c1n(c2c(N(C)C(=O)N(C)C2=O)n1)C
• Title of publication: (<i>E</i>)-8-(3-Chlorostyryl)-1,3,7-trimethylxanthine, a caffeine derivative acting both as antagonist of adenosine A2A receptors and as inhibitor of MAO-B
• Authors of publication: Frédérick, Raphaël; Ooms, Frederic; Castagnoli Jr, Neal; Petzer, Jacques P.; Feng, Jiang-Fan; Schwarzschild, Michael A.; Van der Schyf, Cornelis J.; Wouters, Johan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o531 - o532
• a: 8.244 ± 0.001 Å
• b: 8.319 ± 0.001 Å
• c: 12.722 ± 0.001 Å
• α: 77.864 ± 0.007°
• β: 77.502 ± 0.006°
• γ: 66.214 ± 0.005°
• Cell volume: 772.05 ± 0.15 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54175 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No