Information card for entry 4028224

Structure parameters

• Formula: C49 H52 N12 O7
• Calculated formula: C49 H52 N12 O7
• 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: 7.4079 ± 0.0004 Å
• b: 16.7358 ± 0.0009 Å
• c: 18.8282 ± 0.0011 Å
• α: 90°
• β: 100.142 ± 0.001°
• γ: 90°
• Cell volume: 2297.8 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.498
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No