Information card for entry 7060262

Structure parameters

• Formula: C22 H24 N4 O
• Calculated formula: C22 H24 N4 O
• SMILES: O=C1N(C(=N[C@]21[C@H](N(c1c(C2)cccc1)C)c1ccccc1)C)C.N#CC.O=C1N(C(=N[C@@]21[C@@H](N(c1c(C2)cccc1)C)c1ccccc1)C)C.N#CC
• Title of publication: Imidazol-5-ones as a substrate for [1,5]-hydride shift triggered cyclization
• Authors of publication: Zaitseva, Elvira R.; Smirnov, Alexander Yu.; Myasnyanko, Ivan N.; Mineev, Konstantin S.; Sokolov, Anatolii I.; Volkhina, Tatyana N.; Mikhaylov, Andrey A.; Baleeva, Nadezhda S.; Baranov, Mikhail S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 4
• Pages of publication: 1805 - 1808
• a: 6.9795 ± 0.0008 Å
• b: 9.9569 ± 0.0011 Å
• c: 14.5673 ± 0.0017 Å
• α: 108.531 ± 0.002°
• β: 92.161 ± 0.003°
• γ: 97.846 ± 0.003°
• Cell volume: 947.32 ± 0.19 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No