Information card for entry 4029808

Structure parameters

• Formula: C22 H14 Cl N3
• Calculated formula: C22 H14 Cl N3
• SMILES: Clc1ccc(c2nc3n(c4c(n3)cccc4)c(c2)c2ccccc2)cc1
• Title of publication: Regioselective Synthesis of Fused Imidazo[1,2-a]pyrimidines via Intramolecular C-N Bond Formation/6-Endo-Dig Cycloisomerization.
• Authors of publication: Kumar, Atul; Kumar, Mukesh; Maurya, Shivam; Khanna, Ranjana S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 15
• Pages of publication: 6905 - 6912
• a: 7.9422 ± 0.0005 Å
• b: 19.0885 ± 0.001 Å
• c: 11.2298 ± 0.0005 Å
• α: 90°
• β: 92.573 ± 0.005°
• γ: 90°
• Cell volume: 1700.77 ± 0.16 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: 0.092
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No