Information card for entry 1564663

Structure parameters

• Formula: C41.5 H36 Cl N O2
• Calculated formula: C41.5 H36 Cl N O2
• SMILES: ClCCl.O(C(=O)N(CC)CC)C(=C1C(c2ccccc2)=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)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: 24.5244 ± 0.0015 Å
• b: 25.6507 ± 0.0014 Å
• c: 10.3465 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6508.7 ± 0.7 ų
• Cell temperature: 100.01 ± 0.11 K
• Ambient diffraction temperature: 100.01 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No