Information card for entry 7157748

Structure parameters

• Chemical name: KUTYY-29bicycloBn
• Formula: C20 H19 N5 O4
• Calculated formula: C20 H19 N5 O4
• Title of publication: Synthesis and intramolecular ring transformation of N,N′-dialkylated 2,6,9-triazabicyclo[3.3.1]nonadienes
• Authors of publication: Nakaike, Yumi; Yoshida, Yusuke; Yokoyama, Soichi; Ito, Akitaka; Nishiwaki, Nagatoshi
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 44
• Pages of publication: 9109 - 9116
• a: 14.4032 ± 0.0016 Å
• b: 9.8582 ± 0.0002 Å
• c: 19.916 ± 0.002 Å
• α: 90°
• β: 140.02 ± 0.02°
• γ: 90°
• Cell volume: 1817 ± 0.8 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 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: 0.0399
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No