Information card for entry 4131129

Structure parameters

• Formula: C13 H19 N3 O2
• Calculated formula: C13 H19 N3 O2
• SMILES: O=C(OC(C)(C)C)/N=C(/N(c1ccccc1)C)N
• Title of publication: 11-Step Total Synthesis of Araiosamines.
• Authors of publication: Tian, Maoqun; Yan, Ming; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 43
• Pages of publication: 14234 - 14237
• a: 7.1915 ± 0.0006 Å
• b: 9.9207 ± 0.0008 Å
• c: 10.5906 ± 0.0008 Å
• α: 70.333 ± 0.002°
• β: 77.849 ± 0.003°
• γ: 73.65 ± 0.003°
• Cell volume: 677.11 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0458
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No