Information card for entry 1570013

Structure parameters

• Chemical name: 6-chloro-8-iodo-2-(4-methoxyphenyl)imidazo[1,2-a]pyrazine-3-carbonitrile
• Formula: C14 H8 Cl I N4 O
• Calculated formula: C14 H8 Cl I N4 O
• 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: 8.9084 ± 0.0003 Å
• b: 8.9556 ± 0.0003 Å
• c: 9.5787 ± 0.0003 Å
• α: 75.699 ± 0.001°
• β: 74.587 ± 0.001°
• γ: 80.138 ± 0.001°
• Cell volume: 709.3 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No