Information card for entry 1502448

Structure parameters

• Formula: C27 H23 N5 O2
• Calculated formula: C27 H23 N5 O2
• SMILES: O(CC)C(=O)c1nn(c(n1)n1c(nc(c1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Reactivity of N-(1,2,4-triazolyl)-substituted 1,2,3-triazoles.
• Authors of publication: Zibinsky, Mikhail; Fokin, Valery V.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4870 - 4872
• a: 10.5529 ± 0.0005 Å
• b: 10.6825 ± 0.0005 Å
• c: 11.6653 ± 0.0006 Å
• α: 112.531 ± 0.001°
• β: 95.396 ± 0.001°
• γ: 108.115 ± 0.001°
• Cell volume: 1119.91 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No