Information card for entry 7246809

Structure parameters

• Formula: C17 H16 Cl N3 O3 Se
• Calculated formula: C17 H16 Cl N3 O3 Se
• Title of publication: A multicomponent reaction of isocyanides, selenium powder and 3-aminooxetanes in pure water: green and efficient synthesis of 1,3-selenazolines
• Authors of publication: Liu, Huan; Ye, Zi-Lin; Cai, Zhong-Jian; Ji, Shun-Jun
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 4239 - 4243
• a: 7.3092 ± 0.0006 Å
• b: 10.4613 ± 0.0009 Å
• c: 12.143 ± 0.001 Å
• α: 72.439 ± 0.003°
• β: 87.404 ± 0.003°
• γ: 81.976 ± 0.003°
• Cell volume: 876.56 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No