Information card for entry 1567835

Structure parameters

• Formula: C21 H27 N3 O6
• Calculated formula: C21 H27 N3 O6
• Title of publication: Photochemical synthesis of 1,2,4-triazoles <i>via</i> addition reaction of triplet intermediates to diazoalkanes and azomethine ylide intermediates.
• Authors of publication: Cai, Bao-Gui; Bao, Ye-Peng; Pei, Chao; Li, Qian; Li, Lei; Koenigs, Rene M.; Xuan, Jun
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 44
• Pages of publication: 13141 - 13146
• a: 9.497 ± 0.0007 Å
• b: 14.1349 ± 0.001 Å
• c: 16.2663 ± 0.0011 Å
• α: 77.872 ± 0.006°
• β: 89.269 ± 0.006°
• γ: 87.51 ± 0.006°
• Cell volume: 2132.8 ± 0.3 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No