Information card for entry 4031892

Structure parameters

• Formula: C31 H25 N3 O2
• Calculated formula: C31 H25 N3 O2
• SMILES: c1ccc(cc1)CN1N=NC(=C(C1c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccc(cc1)C
• Title of publication: Gold-Catalyzed Concomitant [3 + 3] Cycloaddition/Cascade Heterocyclization of Enynones/Enynals with Azides Leading to Furanotriazines.
• Authors of publication: Siva Kumari, A. Leela; Kumara Swamy, K. C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 4
• Pages of publication: 1425 - 1433
• a: 7.5985 ± 0.0007 Å
• b: 10.1256 ± 0.0008 Å
• c: 34.045 ± 0.003 Å
• α: 90°
• β: 94.613 ± 0.003°
• γ: 90°
• Cell volume: 2610.9 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.1012
• Weighted residual factors for significantly intense reflections: 0.2963
• Weighted residual factors for all reflections included in the refinement: 0.3112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No