Information card for entry 1513111

Structure parameters

• Formula: C22 H22 N4 O6
• Calculated formula: C22 H22 N4 O6
• SMILES: O=N(=O)c1cccc2[nH]cc(c12)C[C@@H]1N(C(=O)[C@](O)(N(C1=O)C)Cc1cccc(O)c1)C
• Title of publication: Total Synthesis of Thaxtomin A and Its Stereoisomers and Findings of Their Biological Activities
• Authors of publication: Zhang, Hongbo; Ning, Xin; Hang, Hang; Ru, Xuyan; Li, Haichen; Li, Yonghong; Wang, Lizhong; Zhang, Xiao; Yu, Shujing; Qiao, Yuanyuan; Wang, Xin; Wang, Peng George
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5670
• a: 14.897 ± 0.003 Å
• b: 6.8317 ± 0.0014 Å
• c: 20.38 ± 0.004 Å
• α: 90°
• β: 102.13 ± 0.03°
• γ: 90°
• Cell volume: 2027.8 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No