Information card for entry 4035001

Structure parameters

• Formula: C10 H10 N2 O2
• Calculated formula: C10 H10 N2 O2
• SMILES: O=C(N)NC(=O)/C=C/c1ccccc1
• Title of publication: Copper(II)-Catalyzed Reactions of α-Keto Thioesters with Azides via C-C and C-S Bond Cleavages: Synthesis of N-Acylureas and Amides.
• Authors of publication: Maity, Rajib; Naskar, Sandip; Das, Indrajit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2114 - 2124
• a: 13.755 ± 0.004 Å
• b: 5.1325 ± 0.0015 Å
• c: 25.638 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1810 ± 0.9 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No