Information card for entry 4032453

Structure parameters

• Formula: C27 H20 Cl N O4
• Calculated formula: C27 H20 Cl N O4
• SMILES: Clc1ccc(/C=C/[C@H]2[C@@H](c3c4c(n(c3)C)cccc4)C(=O)Oc3cc4OCOc4cc23)cc1
• Title of publication: Asymmetric Synthesis of cis-3,4-Dihydrocoumarins via [4+2] Cycloadditions Catalyzed by Amidine-Derivatives.
• Authors of publication: Jin, Jing-Hai; Li, Xiang-Yu; Luo, Xiaoyan; Fossey, John Stephen; Deng, Wei-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 6.8177 ± 0.0008 Å
• b: 17.185 ± 0.002 Å
• c: 19.121 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2240.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0586
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No