Information card for entry 2237954

Structure parameters

• Chemical name: (<i>E</i>)-9-(But-2-en-1-yl)-6-chloro-9<i>H</i>-purine
• Formula: C9 H9 Cl N4
• Calculated formula: C9 H9 Cl N4
• SMILES: C/C=C/Cn1cnc2c1ncnc2Cl
• Title of publication: (<i>E</i>)-9-(But-2-en-1-yl)-6-chloro-9<i>H</i>-purine
• Authors of publication: Lundvall, Fredrik; Kania, Jindrich; Gundersen, Lise-Lotte
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o849
• a: 8.1818 ± 0.0011 Å
• b: 9.7103 ± 0.0013 Å
• c: 13.9435 ± 0.0019 Å
• α: 69.642 ± 0.001°
• β: 75.448 ± 0.001°
• γ: 67.032 ± 0.001°
• Cell volume: 947.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes