Information card for entry 4025329

Structure parameters

• Chemical name: 13-methylpurino[8,9-f]phenanthridine
• Formula: C18 H12 N4
• Calculated formula: C18 H12 N4
• SMILES: c1cccc2c1c1n(c3ncnc(C)c3n1)c1ccccc21
• 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: 17.463 ± 0.003 Å
• b: 18.85 ± 0.004 Å
• c: 3.9169 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1289.4 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0897
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No