Information card for entry 1518131

Structure parameters

• Formula: C18 H29 N O3
• Calculated formula: C18 H29 N O3
• SMILES: O=C([O-])C[C@H](O)CC[C@@H](CC=C)C.[NH3+][C@H](C)c1ccccc1
• Title of publication: Total Synthesis of 6-Deoxypladienolide D and Assessment of Splicing Inhibitory Activity in a Mutant SF3B1 Cancer Cell Line.
• Authors of publication: Arai, Kenzo; Buonamici, Silvia; Chan, Betty; Corson, Laura; Endo, Atsushi; Gerard, Baudouin; Hao, Ming-Hong; Karr, Craig; Kira, Kazunobu; Lee, Linda; Liu, Xiang; Lowe, Jason T.; Luo, Tuoping; Marcaurelle, Lisa A.; Mizui, Yoshiharu; Nevalainen, Marta; O'Shea, Morgan Welzel; Park, Eun Sun; Perino, Samantha A.; Prajapati, Sudeep; Shan, Mingde; Smith, Peter G.; Tivitmahaisoon, Parcharee; Wang, John Yuan; Warmuth, Markus; Wu, Kuo-Ming; Yu, Lihua; Zhang, Huiming; Zheng, Guo-Zhu; Keaney, Gregg F.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5560 - 5563
• a: 5.8126 ± 0.0009 Å
• b: 12.6069 ± 0.0019 Å
• c: 13.068 ± 0.002 Å
• α: 102.911 ± 0.002°
• β: 92.604 ± 0.002°
• γ: 90.251 ± 0.002°
• Cell volume: 932.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No