Information card for entry 1564662

Structure parameters

• Formula: C26 H21 Cl I N3 O3
• Calculated formula: C26 H21 Cl I N3 O3
• SMILES: I/C=C(OC(=O)N1CCN(CC1)C1=Nc2c(Oc3c1cc(Cl)cc3)cccc2)\c1ccccc1
• 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: 12.6059 ± 0.0014 Å
• b: 17.029 ± 0.002 Å
• c: 11.5334 ± 0.0016 Å
• α: 90°
• β: 97.402 ± 0.013°
• γ: 90°
• Cell volume: 2455.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No