Information card for entry 4024516

Structure parameters

• Common name: triazolomorpholine
• Formula: C18 H16 N4 O3
• Calculated formula: C18 H16 N4 O3
• SMILES: O1CC(n2nnc(c2C1)c1c(C)cc(N(=O)=O)cc1)c1ccccc1
• Title of publication: Expedient and Rapid Synthesis of 1,2,3-Triazolo[5,1-c]morpholines through Palladium-Copper Catalysis
• Authors of publication: Chinmay Chowdhury; Sanjukta Mukherjee; Bimolendu Das; Basudeb Achari
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3612 - 3615
• a: 11.3308 ± 0.0003 Å
• b: 7.2577 ± 0.0002 Å
• c: 39.1469 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3219.27 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No