Information card for entry 2209478

Structure parameters

• Chemical name: 7,7a-dihydroisoindolo[2,1-a]pyrimidin-12-one
• Formula: C18 H12 N2 O
• Calculated formula: C18 H12 N2 O
• SMILES: C1(=O)c2ccccc2C2N1c1cccc3cccc(c13)N2
• Title of publication: 7,7a-Dihydroisoindolo[2,1-<i>a</i>]pyrimidin-12-one
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2929 - o2931
• a: 19.855 ± 0.0013 Å
• b: 4.7939 ± 0.0003 Å
• c: 13.6612 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1300.31 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes