Information card for entry 4025401

Structure parameters

• Formula: C20 H14 N2 O
• Calculated formula: C20 H14 N2 O
• SMILES: c1(c2c3c(c4cccc(n1)n24)cccc3)c1ccc(cc1)OC
• Title of publication: Tandem [8 + 2] Cycloaddition-[2 + 6 + 2] Dehydrogenation Reactions Involving Imidazo[1,2-a]pyridines and Imidazo[1,2-a]pyrimidines
• Authors of publication: Maialen Aginagalde; Yosu Vara; Ana Arrieta; Ronen Zangi; Vicente L. Cebolla; Arantzazu Delgado-Camón; Fernando P. Cossío
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2776 - 2784
• a: 6.218 ± 0.0002 Å
• b: 13.0241 ± 0.0004 Å
• c: 18.1587 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1470.56 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No