Information card for entry 4035764

Structure parameters

• Formula: C23 H24 N6 O2
• Calculated formula: C23 H24 N6 O2
• SMILES: O1Cc2nnn(c2c2n(nnc2COCCC1)Cc1ccccc1)Cc1ccccc1
• Title of publication: Medium Rings Bearing Bitriazolyls: Easily Accessible Structures with Superior Performance as Cu Catalyst Ligands.
• Authors of publication: Li, Lingjun; Huang, Shenlong; Shang, Tongpeng; Zhang, Bo; Guo, Yuanyang; Zhu, Gongming; Zhou, Demin; Zhang, Guisheng; Zhu, Anlian; Zhang, Lihe
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13166 - 13177
• a: 8.2396 ± 0.0002 Å
• b: 11.5901 ± 0.0005 Å
• c: 12.2867 ± 0.0006 Å
• α: 107.523 ± 0.004°
• β: 104.775 ± 0.003°
• γ: 90.14 ± 0.003°
• Cell volume: 1077.91 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No