Information card for entry 1570015

Structure parameters

• Chemical name: 6-chloro-2-iodoimidazo[1,2-a]pyrazine-3-carbonitrile
• Formula: C7 H2 Cl I N4
• Calculated formula: C7 H2 Cl I N4
• SMILES: Ic1nc2n(c1C#N)cc(Cl)nc2
• Title of publication: Calculation-assisted regioselective functionalization of the imidazo[1,2-<i>a</i>]pyrazine scaffold <i>via</i> zinc and magnesium organometallic intermediates.
• Authors of publication: Kastrati, Agonist; Kremsmair, Alexander; Sunagatullina, Alisa S.; Korotenko, Vasilii; Guersoy, Yusuf C.; Rout, Saroj K.; Lima, Fabio; Brocklehurst, Cara E.; Karaghiosoff, Konstantin; Zipse, Hendrik; Knochel, Paul
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 40
• Pages of publication: 11261 - 11266
• a: 8.2171 ± 0.0002 Å
• b: 5.6996 ± 0.0001 Å
• c: 18.6448 ± 0.0005 Å
• α: 90°
• β: 99.802 ± 0.001°
• γ: 90°
• Cell volume: 860.47 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No