Information card for entry 4516832

Structure parameters

• Formula: C19 H13 N3 O
• Calculated formula: C19 H13 N3 O
• SMILES: O=C(c1nc2n(ncc2)cc1c1ccccc1)c1ccccc1
• Title of publication: Palladium-Catalyzed Intramolecular Cross-Dehydrogenative Coupling: Synthesis of Fused Imidazo[1,2-<i>a</i>]pyrimidines and Pyrazolo[1,5-<i>a</i>]pyrimidines.
• Authors of publication: Reddy Kotla, Siva K.; Vandavasi, Jaya Kishore; Wang, Jeh-Jeng; Parang, Keykavous; Tiwari, Rakesh K.
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 11 - 19
• a: 11.8882 ± 0.0007 Å
• b: 9.102 ± 0.0005 Å
• c: 13.5891 ± 0.0007 Å
• α: 90°
• β: 94.43 ± 0.03°
• γ: 90°
• Cell volume: 1466.03 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No