Information card for entry 4035440

Structure parameters

• Chemical name: methyl 2-diazo-3-(2-azido-3-methylphenyl)-3-oxopropanoate
• Formula: C11 H9 N5 O3
• Calculated formula: C11 H9 N5 O3
• SMILES: O=C(OC)C(=N#N)C(=O)c1c(N=N#N)c(ccc1)C
• Title of publication: Dual Catalytic Synthesis of Antiviral Compounds Based on Metallocarbene-Azide Cascade Chemistry.
• Authors of publication: Atienza, Bren Jordan P.; Jensen, Lionel D.; Noton, Sarah L.; Ansalem, Anil Kumar Victoria; Hobman, Tom; Fearns, Rachel; Marchant, David J.; West, F. G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 13
• Pages of publication: 6829 - 6842
• a: 7.3874 ± 0.0003 Å
• b: 8.0591 ± 0.0004 Å
• c: 10.8556 ± 0.0005 Å
• α: 96.711 ± 0.002°
• β: 104.962 ± 0.002°
• γ: 105.019 ± 0.002°
• Cell volume: 591.25 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0369
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No