Information card for entry 1574469

Structure parameters

• Formula: C20 H19 D2 N O4
• Calculated formula: C20 H19 D2 N O4
• SMILES: c1ccccc1[C@]1([2H])[C@]([2H])(C1(C(=O)OC)C(=O)OC)CNc1ccccc1.c1ccccc1[C@@]1([2H])[C@@]([2H])(C1(C(=O)OC)C(=O)OC)CNc1ccccc1
• Title of publication: Towards trans-dual deuterated cyclopropanes via photoredox synergistic deuteration with D2O
• Authors of publication: Wu, Yuanqing; Peng, Chuxiong; Zhan, Qichen; Lou, Xudong; Liu, Shijie; Lin, Xiaofeng; Han, Yulin; Cao, Peng; Cao, Tao
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 9535 - 9542
• a: 5.8735 ± 0.0011 Å
• b: 17.634 ± 0.003 Å
• c: 17.716 ± 0.003 Å
• α: 90°
• β: 95.82 ± 0.006°
• γ: 90°
• Cell volume: 1825.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.1086
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No