Information card for entry 1573939

Structure parameters

• Formula: C30 H24 N2 O
• Calculated formula: C30 H24 N2 O
• SMILES: O=C(C12CC(N(N=C1c1ccccc1)c1ccccc1)(c1ccccc1)C2)c1ccccc1
• Title of publication: Silver-mediated formal [4π + 2<i>σ</i>] cycloaddition reactions of bicyclobutanes with nitrile imines: access to 2,3-diazobicyclo[3.1.1]heptenes.
• Authors of publication: Liao, Huijuan; Dong, Jianyang; Zhou, Xuechen; Jiang, Qin; Lv, Zishan; Lei, Fang; Xue, Dong
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 4654 - 4660
• a: 39.3453 ± 0.0015 Å
• b: 6.1691 ± 0.0002 Å
• c: 22.6081 ± 0.0009 Å
• α: 90°
• β: 116.888 ± 0.002°
• γ: 90°
• Cell volume: 4894.3 ± 0.3 ų
• Cell temperature: 237 K
• Ambient diffraction temperature: 237 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No