Information card for entry 7062711

Structure parameters

• Formula: C23 H27 N3 O2
• Calculated formula: C23 H27 N3 O2
• SMILES: O=C(OCC)c1c2n(nc1)c1c(c(n2)c2ccccc2)CC(CC1)C(C)(C)C
• Title of publication: KI-mediated three-component annelation for the regioselective synthesis of angular azolo[1,5-a]pyrimidine derivatives
• Authors of publication: Guo, Yimei; Sun, Zhenhua; He, Xiaodan; Cao, Penghui; Fan, Guangping; Gao, Qinghe
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 40
• Pages of publication: 18618 - 18622
• a: 10.097 ± 0.004 Å
• b: 10.892 ± 0.004 Å
• c: 11.599 ± 0.004 Å
• α: 108.552 ± 0.005°
• β: 110.723 ± 0.004°
• γ: 103.618 ± 0.005°
• Cell volume: 1040.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2475
• Weighted residual factors for all reflections included in the refinement: 0.2829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No