Information card for entry 7246229

Structure parameters

• Formula: C9 H5 N3 O
• Calculated formula: C9 H5 N3 O
• SMILES: o1nc(nc1)c1ccc([N]#C)cc1
• Title of publication: Amenamevir by Ugi-4CR
• Authors of publication: Li, Xin; Zarganes-Tzitzikas, Tryfon; Kurpiewska, Katarzyna; Dömling, Alexander
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 4
• Pages of publication: 1322 - 1325
• a: 3.7252 ± 0.0001 Å
• b: 11.5014 ± 0.0004 Å
• c: 18.9837 ± 0.0006 Å
• α: 90°
• β: 91.706 ± 0.003°
• γ: 90°
• Cell volume: 813 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0404
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No