Information card for entry 1547163

Structure parameters

• Formula: C21 H17 I N2 O3
• Calculated formula: C21 H17 I N2 O3
• SMILES: Ic1c([C@@H](N2C(=O)N(C(=O)C(=C2)C)C(=O)c2ccccc2)C=C)cccc1
• Title of publication: Regio- and Enantioselective Synthesis of Chiral Pyrimidine Acyclic Nucleosides via Rhodium-Catalyzed Asymmetric Allylation of Pyrimidines.
• Authors of publication: Liang, Lei; Xie, Ming-Sheng; Qin, Tao; Zhu, Man; Qu, Gui-Rong; Guo, Hai-Ming
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5212 - 5215
• a: 7.6528 ± 0.0002 Å
• b: 12.1548 ± 0.0002 Å
• c: 21.7284 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2021.14 ± 0.08 ų
• Cell temperature: 297.5 ± 0.6 K
• Ambient diffraction temperature: 297.5 ± 0.6 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No