Information card for entry 4122819

Structure parameters

• Common name: RRVI N oxide diol
• Chemical name: 3-(N,N-diethylamine)-propan-1,2-diol-N-oxide
• Formula: C7 H17 N O3
• Calculated formula: C7 H17 N O3
• Title of publication: Axinellamines as broad-spectrum antibacterial agents: scalable synthesis and biology.
• Authors of publication: Rodriguez, Rodrigo A.; Barrios Steed, Danielle; Kawamata, Yu; Su, Shun; Smith, Peter A.; Steed, Tyler C.; Romesberg, Floyd E.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 43
• Pages of publication: 15403 - 15413
• a: 5.6142 ± 0.0005 Å
• b: 12.7026 ± 0.0008 Å
• c: 12.0019 ± 0.0008 Å
• α: 90°
• β: 95.341 ± 0.003°
• γ: 90°
• Cell volume: 852.2 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0383
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No