Information card for entry 2022292

Structure parameters

• Chemical name: 3-Cyclopropyl-5-(3-methyl-[1,2,4]triazolo[4,3-<i>a</i>]pyridin-7-yl)-1,2,4-oxadiazole
• Formula: C12 H11 N5 O
• Calculated formula: C12 H11 N5 O
• SMILES: o1nc(nc1c1cc2n(cc1)c(nn2)C)C1CC1
• Title of publication: Conformational polymorphs of 3-cyclopropyl-5-(3-methyl-[1,2,4]triazolo[4,3-<i>a</i>]pyridin-7-yl)-1,2,4-oxadiazole
• Authors of publication: Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Svitlana S.; Nikolaeva, Lyudmila L.; Bunyatyan, Natalya D.; Kovalenko, Sergiy M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 20 - 28
• a: 4.4041 ± 0.0004 Å
• b: 27.8787 ± 0.0018 Å
• c: 9.3533 ± 0.0008 Å
• α: 90°
• β: 100.816 ± 0.007°
• γ: 90°
• Cell volume: 1128 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0912
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes