Information card for entry 1570014

Structure parameters

• Chemical name: 5-allyl-6-chloroimidazo[1,2-a]pyrazine
• Formula: C9 H8 Cl N3
• Calculated formula: C9 H8 Cl N3
• SMILES: Clc1ncc2n(ccn2)c1CC=C
• 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: 13.2253 ± 0.001 Å
• b: 7.3421 ± 0.0004 Å
• c: 9.4392 ± 0.0006 Å
• α: 90°
• β: 106.538 ± 0.007°
• γ: 90°
• Cell volume: 878.64 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No