Information card for entry 1559874

Structure parameters

• Formula: C54 H42 Cl6 D2 N2 O10
• Calculated formula: C54 H42 Cl6 D2 N2 O10
• Title of publication: Catalytic enantioselective synthesis of macrodiolides and their application in chiral recognition.
• Authors of publication: Xiao, Wanlong; Mo, Yuhao; Guo, Jing; Su, Zhishan; Dong, Shunxi; Feng, Xiaoming
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2940 - 2947
• a: 11.8889 ± 0.0004 Å
• b: 14.4911 ± 0.0005 Å
• c: 14.9954 ± 0.0005 Å
• α: 90°
• β: 104.794 ± 0.002°
• γ: 90°
• Cell volume: 2497.81 ± 0.15 ų
• Cell temperature: 144 ± 2 K
• Ambient diffraction temperature: 144 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2166
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No