Information card for entry 1564661

Structure parameters

• Formula: C13 H15 I N2 O4
• Calculated formula: C13 H15 I N2 O4
• SMILES: I/C=C(\OC(=O)N(CC)CC)c1ccc(N(=O)=O)cc1
• Title of publication: Stereodivergent synthesis of β-iodoenol carbamates with CO2via photocatalysis
• Authors of publication: Wang, Lu; Shi, Fuxing; Qi, Chaorong; Xu, Wenjie; Xiong, Wenfang; Kang, Bangxiong; Jiang, Huanfeng
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 35
• Pages of publication: 11821 - 11830
• a: 13.0208 ± 0.0005 Å
• b: 12.6688 ± 0.0005 Å
• c: 8.9165 ± 0.0003 Å
• α: 90°
• β: 95.368 ± 0.001°
• γ: 90°
• Cell volume: 1464.4 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0617
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0701
• 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