Information card for entry 4032007

Structure parameters

• Formula: C21 H19 N3 O3
• Calculated formula: C21 H19 N3 O3
• SMILES: c1n(C)c(c2n(C)c(nc2C(=O)c2occc2)c2ccccc2OC)cc1
• Title of publication: One-Pot Synthesis of 2,4,5-Trisubstituted Imidazoles via [2 + 2 + 1] Cycloannulation of 1,3-Bishet(aryl)-monothio-1,3-diketones, α-Substituted Methylamines and Sodium Nitrite through α-Nitrosation of Enaminones.
• Authors of publication: Yugandar, S.; Konda, S.; Parameshwarappa, G.; Ila, H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5606 - 5622
• a: 11.4995 ± 0.0004 Å
• b: 11.1353 ± 0.0003 Å
• c: 15.3917 ± 0.0005 Å
• α: 90°
• β: 109.315 ± 0.001°
• γ: 90°
• Cell volume: 1859.98 ± 0.1 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: 0.0856
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No