Information card for entry 7056395

Structure parameters

• Formula: C14 H14 N4 O3
• Calculated formula: C14 H14 N4 O3
• SMILES: O(Cn1nc(nc1C(=O)N)C#Cc1ccccc1)CCO
• Title of publication: Acyclonucleosides Bearing Coplanar Arylethynyltriazole Nucleobases: Synthesis, Structural Analysis and Biological Evaluation
• Authors of publication: Chen, Mimi; Zhou, Zhengwei; Suo, Yaxiong; Li, Mengyao; Yao, Jianhua; Peng, Ling; Xia, Yi
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 11.4857 ± 0.0007 Å
• b: 6.9956 ± 0.0004 Å
• c: 33.95 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2727.9 ± 0.3 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No