Information card for entry 4028223

Structure parameters

• Formula: C23 H22 N6 O3
• Calculated formula: C23 H22 N6 O3
• SMILES: c1ccccc1Cn1c2c([C@@]3(CCCC[C@@H]3N3C(=O)N(C(=O)N23)c2ccccc2)O)nn1.c1ccccc1Cn1c2c([C@]3(CCCC[C@H]3N3C(=O)N(C(=O)N23)c2ccccc2)O)nn1
• Title of publication: Fused Polycyclic Compounds via Cycloaddition of 4-(1'-Cyclohexenyl)-5-iodo-1,2,3-triazoles with 4-Phenyl-1,2,4-triazoline-3,5-dione: The Importance of a Sacrificial Iodide Leaving Group
• Authors of publication: Heather A. Michaels; J. Tyler Simmons; Ronald J. Clark; Lei Zhu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5038 - 5044
• a: 6.713 ± 0.002 Å
• b: 11.072 ± 0.003 Å
• c: 14.727 ± 0.005 Å
• α: 98.113 ± 0.004°
• β: 101.22 ± 0.004°
• γ: 91.799 ± 0.004°
• Cell volume: 1061 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No