Information card for entry 1503049

Structure parameters

• Formula: C22 H24 N6 O3
• Calculated formula: C22 H24 N6 O3
• SMILES: O(Cn1nnc(C(n2nnc3c2cccc3)c2c(OC)cccc2)c1)C(=O)C(C)(C)C
• Title of publication: Iron-catalyzed C-O bond activation for the synthesis of propargyl-1,2,3-triazoles and 1,1-bis-triazoles.
• Authors of publication: Yan, Wuming; Wang, Qiaoyi; Chen, Yunfeng; Petersen, Jeffrey L.; Shi, Xiaodong
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3308 - 3311
• a: 8.0218 ± 0.0008 Å
• b: 14.6605 ± 0.0014 Å
• c: 18.8312 ± 0.0018 Å
• α: 90°
• β: 96.776 ± 0.002°
• γ: 90°
• Cell volume: 2199.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No