Information card for entry 4516831

Structure parameters

• Formula: C23 H15 N3 O
• Calculated formula: C23 H15 N3 O
• SMILES: C(=O)(c1ccccc1)c1c(c2ccccc2)cn2c(n1)nc1c2cccc1
• 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: 5.654 ± 0.003 Å
• b: 13.433 ± 0.012 Å
• c: 22.786 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1731 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2127
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No