Information card for entry 4025331

Structure parameters

• Chemical name: 11-amino-5,6-dihydropurino[8,9-a]isoquinoline
• Formula: C13 H11 N5
• Calculated formula: C13 H11 N5
• SMILES: c1cccc2CCn3c4ncnc(N)c4nc3c12
• Title of publication: Intramolecular Direct C-H Arylation Approach to Fused Purines. Synthesis of Purino[8,9-f]phenanthridines and 5,6-Dihydropurino[8,9-a]isoquinolines
• Authors of publication: Igor Čerňa; Radek Pohl; Blanka Klepetářová; Michal Hocek
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 2302 - 2308
• a: 7.3513 ± 0.0006 Å
• b: 10.8273 ± 0.001 Å
• c: 13.934 ± 0.001 Å
• α: 103.269 ± 0.007°
• β: 93.029 ± 0.006°
• γ: 91.387 ± 0.007°
• Cell volume: 1077.2 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0786
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No