Information card for entry 1502632

Structure parameters

• Formula: C19 H14 N2 O2
• Calculated formula: C19 H14 N2 O2
• SMILES: O1C(c2c(nc(OC)nc2)c2c1cccc2)=Cc1ccccc1
• Title of publication: Three-component one-pot approach to synthesize benzopyrano[4,3-d]pyrimidines.
• Authors of publication: Li, Dewen; Duan, Shudong; Hu, Youhong
• Journal of publication: Journal of combinatorial chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 895 - 899
• a: 17.3823 ± 0.0017 Å
• b: 5.3652 ± 0.0005 Å
• c: 16.7899 ± 0.0017 Å
• α: 90°
• β: 109.752 ± 0.002°
• γ: 90°
• Cell volume: 1473.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No