Information card for entry 7128653

Structure parameters

• Formula: C12 H13 N3 O2
• Calculated formula: C12 H13 N3 O2
• SMILES: O(C(=O)n1nc(c2cccc(c2)C)cn1)CC
• Title of publication: A [3+2] cycloaddition-1,2-acyl migration-hydrolysis cascade for regioselective synthesis of 1,2,3-triazoles in water.
• Authors of publication: Chakraborti, Gargi; Mandal, Tirtha; Roy, Charles Patriot; Dash, Jyotirmayee
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 64
• Pages of publication: 7970 - 7973
• a: 10.539 ± 0.002 Å
• b: 11.834 ± 0.002 Å
• c: 10.092 ± 0.002 Å
• α: 90°
• β: 114.682 ± 0.006°
• γ: 90°
• Cell volume: 1143.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 119.69 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No