Information card for entry 7155485

Structure parameters

• Formula: C18 H15 N5 O2
• Calculated formula: C17.75 H15 N5.25 O2
• SMILES: O=n1onc(c1c1ccc(C)cc1)c1nnn(c1)Cc1ccccc1
• Title of publication: Synthesis of alkynyl furoxans. Rare carbon-carbon bond-forming reaction on a furoxan ring.
• Authors of publication: Matsubara, Ryosuke; Eguchi, Shuhei; Ando, Akihiro; Hayashi, Masahiko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 1965 - 1969
• a: 11.05 ± 0.016 Å
• b: 15.17 ± 0.02 Å
• c: 18.83 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90.198 ± 0.018°
• Cell volume: 3156 ± 8 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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 significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.2802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No