Information card for entry 7120671

Structure parameters

• Formula: C27 H22 N4 O3
• Calculated formula: C27 H22 N4 O3
• SMILES: c1ccccc1c1nnc2c(cc(c3ccc(cc3)OC)nn12)c1cccc(c1)C(=O)OCC
• Title of publication: Pd-catalyzed C-H arylation of Pyridazine-based Fused 1, 2, 4-Triazoles: Overriding Selectivity at the Usual Position by Undermining of Preferred Chelate Formation
• Authors of publication: Maiti, Debabrata; Srinivasan., R.; Dey, Aniruddha; Nagarajan, N. S; Kumaran, Rajendran; GANDHI, THIRUMANAVELAN
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.0109 ± 0.0002 Å
• b: 12.2867 ± 0.0003 Å
• c: 12.9925 ± 0.0004 Å
• α: 117.379 ± 0.001°
• β: 91.142 ± 0.002°
• γ: 91.733 ± 0.002°
• Cell volume: 1134.23 ± 0.05 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: 0.0485
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No