Information card for entry 7057177

Structure parameters

• Formula: C12 H9 Cl N6 O2
• Calculated formula: C12 H9 Cl N6 O2
• Title of publication: Design and synthesis of imidazoles linearly connected to carbocyclic and heterocyclic ringsviaa 1,2,3-triazole linker. Reactivity of β-azolyl enamines towards heteroaromatic azides
• Authors of publication: Beliaev, Nikolai A.; Shafikov, Marsel Z.; Efimov, Ilya V.; Beryozkina, Tetyana V.; Lubec, Gert; Dehaen, Wim; Bakulev, Vasiliy A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 9
• Pages of publication: 7049
• a: 7.7035 ± 0.0013 Å
• b: 11.4502 ± 0.0013 Å
• c: 14.6009 ± 0.0016 Å
• α: 83.388 ± 0.009°
• β: 80.279 ± 0.011°
• γ: 82.689 ± 0.011°
• Cell volume: 1253.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No