Information card for entry 1545642

Structure parameters

• Formula: C23 H30 N2 O5
• Calculated formula: C23 H30 N2 O5
• SMILES: O=N(=O)c1ccc(cc1)[C@@H](O)[C@@](Nc1c(cc(cc1C)C)C)(C(=O)OCC)CCC.O=N(=O)c1ccc(cc1)[C@H](O)[C@](Nc1c(cc(cc1C)C)C)(C(=O)OCC)CCC
• Title of publication: A DFT Calculation-inspiring Rh(I)-catalyzed Reaction via Suppression of α-H Shift in α-Alkyldiazoacetates
• Authors of publication: Liu, Shunying; Jiang, Jun; Chen, Jianghui; Wei, Qinghua; Yao, Wenfeng; Xia, Fei; Hu, Wenhao
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 12.0803 ± 0.0004 Å
• b: 14.827 ± 0.0005 Å
• c: 13.7314 ± 0.0005 Å
• α: 90°
• β: 114.984 ± 0.001°
• γ: 90°
• Cell volume: 2229.35 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0689
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No