Information card for entry 7231312

Structure parameters

• Formula: C18 H23 N3 O4
• Calculated formula: C18 H23 N3 O4
• Title of publication: Thermal azide‒alkene cycloaddition reactions: straightforward multi-gram access to Δ2-1,2,3-triazolines in deep eutectic solvents
• Authors of publication: Sebest, Filip; Casarrubios, Luis; Rzepa, Henry S.; White, Andrew J. P.; Díez-González, Silvia
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 4023
• a: 5.35503 ± 0.00014 Å
• b: 10.169 ± 0.0002 Å
• c: 32.73 ± 0.0007 Å
• α: 90°
• β: 92.72 ± 0.002°
• γ: 90°
• Cell volume: 1780.31 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No