Information card for entry 2023362

Structure parameters

• Chemical name: 2,2,2-Trichloroethyl <i>N</i>-{4-[6-(1-hydroxyethyl)-1,2,4,5-tetrazin-3-yl]benzyl}carbamate
• Formula: C14 H14 Cl3 N5 O3
• Calculated formula: C14 H14 Cl3 N5 O3
• Title of publication: Synthesis and crystal structure of 2,2,2-trichloroethyl N-{4-[6-(1-hydroxyethyl)-1,2,4,5-tetrazin-3-yl]benzyl}carbamate
• Authors of publication: Voss, J.; Stammler, H.G.; Sewald, N.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• a: 5.6812 ± 0.00009 Å
• b: 9.79735 ± 0.00016 Å
• c: 30.9679 ± 0.0007 Å
• α: 84.834 ± 0.0016°
• β: 86.9814 ± 0.0016°
• γ: 83.8568 ± 0.0014°
• Cell volume: 1705.22 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No