Information card for entry 4035483

Structure parameters

• Formula: C24 H17 Cl O6
• Calculated formula: C24 H17 Cl O6
• SMILES: Clc1ccc(C(=O)[C@H]2C(=O)Oc3c(cc4OCOc4c3)[C@@H]2c2ccc(OC)cc2)cc1
• Title of publication: Asymmetric Formal [4 + 2] Annulation of o-Quinone Methides with β-Keto Acylpyrazoles: A General Approach to Optically Active trans-3,4-Dihydrocoumarins.
• Authors of publication: Cui, Liying; Lv, Dan; Wang, Youming; Fan, Zhijin; Li, Zhengming; Zhou, Zhenghong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 4221 - 4228
• a: 12.183 ± 0.002 Å
• b: 5.5641 ± 0.0011 Å
• c: 14.891 ± 0.003 Å
• α: 90°
• β: 104.08 ± 0.03°
• γ: 90°
• Cell volume: 979.1 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No