Information card for entry 4038363

Structure parameters

• Common name: LCZ696-FILIPPA9-087-PHCH3
• Formula: C64 H92 Cl4 Mg4 O13
• Calculated formula: C64 H92 Cl4 Mg4 O13
• Title of publication: Application of Transition-Metal Catalysis, Biocatalysis, and Flow Chemistry as State-of-the-Art Technologies in the Synthesis of LCZ696.
• Authors of publication: Gu, Xingxian; Zhao, Jibin; Chen, Like; Li, Yunzhong; Yu, Bo; Tian, Xiangguang; Min, Zhongcheng; Xu, Su; Gu, Huijuan; Sun, Junjie; Lu, Xiaoquan; Chang, Meng; Wang, Xufan; Zhao, Liqun; Ye, Shengqing; Yang, Hongwei; Tian, Yingtao; Gao, Feng; Gai, Yu; Jia, Guanghua; Wu, Jingjing; Wang, Yan; Zhang, Jianghua; Zhang, Xuesong; Liu, Weichun; Gu, Xin; Luo, Xi; Dong, Hai; Wang, Huaimin; Schenkel, Berthold; Venturoni, Francesco; Filipponi, Paolo; Guelat, Bertrand; Allmendinger, Thomas; Wietfeld, Bernhard; Hoehn, Pascale; Kovacic, Nikola; Hermann, Luca; Schlama, Thierry; Ruch, Thomas; Derrien, Nadine; Piechon, Philippe; Kleinbeck, Florian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 19.113 ± 0.005 Å
• b: 17.823 ± 0.005 Å
• c: 19.861 ± 0.006 Å
• α: 90°
• β: 100.954 ± 0.015°
• γ: 90°
• Cell volume: 6642 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0824
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No