Information card for entry 1550820

Structure parameters

• Formula: C24 H19 N3 O3
• Calculated formula: C24 H19 N3 O3
• SMILES: O=C(OCC)[C@]1([C@@]2(c3c(N(C2=O)C)cccc3)C1)C(=C(C#N)C#N)c1ccccc1.O=C(OCC)[C@@]1([C@]2(c3c(N(C2=O)C)cccc3)C1)C(=C(C#N)C#N)c1ccccc1
• Title of publication: Diastereodivergent synthesis of cyclopropanes via on-water [2 + 1] annulations of diazo compounds with electron-deficient alkenes
• Authors of publication: Li, Qing-Zhu; Zhang, Xiang; Xie, Ke; Dai, Qing-Song; Zeng, Rong; Liu, Yan-Qing; Jia, Zhi-Qiang; Feng, Xin; Li, Jun-Long
• Journal of publication: Green Chemistry
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 2375
• a: 13.6825 ± 0.001 Å
• b: 10.7919 ± 0.0005 Å
• c: 14.7575 ± 0.0012 Å
• α: 90°
• β: 108.476 ± 0.008°
• γ: 90°
• Cell volume: 2066.8 ± 0.3 ų
• Cell temperature: 293.06 ± 0.1 K
• Ambient diffraction temperature: 293.06 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No