Information card for entry 4032531

Structure parameters

• Formula: C24 H19 Cl O4
• Calculated formula: C24 H19 Cl O4
• SMILES: Clc1ccc([C@@H]2c3c(O/C(=C/C(=O)Oc4c(OC)cccc4)C2)cccc3)cc1
• Title of publication: Cinchona Alkaloid Catalyzed Enantioselective [4 + 2] Annulation of Allenic Esters and in Situ Generated ortho-Quinone Methides: Asymmetric Synthesis of Functionalized Chromans.
• Authors of publication: Deng, Yu-Hua; Chu, Wen-Dao; Zhang, Xiang-Zhi; Yan, Xu; Yu, Ke-Yin; Yang, Liang-Liang; Huang, Hanmin; Fan, Chun-An
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 10
• Pages of publication: 5433 - 5440
• a: 8.2642 ± 0.0002 Å
• b: 8.2642 ± 0.0002 Å
• c: 59.668 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4075.1 ± 0.3 ų
• Cell temperature: 294.3 ± 0.1 K
• Ambient diffraction temperature: 294.3 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No