Information card for entry 7159590

Structure parameters

• Formula: C14 H14 Cl N O3
• Calculated formula: C14 H14 Cl N O3
• Title of publication: Highly asymmetric aldol reaction of isatins and ketones catalyzed by chiral bifunctional primary-amine organocatalyst on water.
• Authors of publication: Lv, Xiao-Xiong; Liu, Ning; Chen, Fei; Zhang, Hao; Du, Zhi-Hong; Wang, Pei; Yuan, Meng; Da, Chao Shan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 43
• Pages of publication: 8695 - 8701
• a: 7.2587 ± 0.0002 Å
• b: 11.3133 ± 0.0003 Å
• c: 15.3314 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1259.01 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.0307
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No