Information card for entry 2300265

Structure parameters

• Common name: 8-(3-chloroiminephenyl)xantine
• Chemical name: 8-{[(1E)-(3-bromophenyl)methylene]amino}-1,3,7-trimethyl-3,7-dihydro- -1H-purine-2,6-dione
• Formula: C15 H14 Br N5 O2
• Calculated formula: C15 H14 Br N5 O2
• SMILES: c1(n(c2c(n1)N(C(=O)N(C2=O)C)C)C)/N=C/c1cccc(c1)Br
• Title of publication: Crystal structure study of selected xanthine derivatives
• Authors of publication: Lasocha, W.; Gaweł, B.; Rafalska-Lasocha, A.; Pawłowski, M.; Talik, P.; Paszkowicz, W.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2010
• Journal volume: 43
• Journal issue: 1
• Pages of publication: 163 - 167
• a: 11.479 ± 0.002 Å
• b: 14.738 ± 0.003 Å
• c: 4.476 ± 0.0008 Å
• α: 93.65 ± 0.02°
• β: 94.16 ± 0.01°
• γ: 93.71 ± 0.02°
• Cell volume: 751.9 ± 0.2 ų
• 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: 0.1139
• Residual factor for significantly intense reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.79989 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No