Information card for entry 1550819

Structure parameters

• Formula: C21 H19 N O4
• Calculated formula: C21 H19 N O4
• SMILES: O=C1N(C)c2ccccc2[C@@]21C[C@@]2(C(=O)OCC)C(=O)c1ccccc1.O=C1N(C)c2ccccc2[C@]21C[C@]2(C(=O)OCC)C(=O)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: 7.5364 ± 0.0003 Å
• b: 20.5621 ± 0.0011 Å
• c: 11.4782 ± 0.0005 Å
• α: 90°
• β: 94.877 ± 0.004°
• γ: 90°
• Cell volume: 1772.27 ± 0.14 ų
• Cell temperature: 295.3 ± 0.4 K
• Ambient diffraction temperature: 295.3 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No