Information card for entry 7241146

Structure parameters

• Formula: C27 H26 F2 N2 O6
• Calculated formula: C27 H26 F2 N2 O6
• SMILES: O(c1ccnc(c1OC(=O)C)C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c1ccc(F)cc1)c1ccc(F)cc1)C
• Title of publication: Design and synthesis of florylpicoxamid, a fungicide derived from renewable raw materials
• Authors of publication: Babij, Nicholas R.; Choy, Nakyen; Cismesia, Megan A.; Couling, David J.; Hough, Nicole M.; Johnson, Peter L.; Klosin, Jerzy; Li, Xiaoyong; Lu, Yu; McCusker, Elizabeth O.; Meyer, Kevin G.; Renga, James M.; Rogers, Richard B.; Stockman, Kenneth E.; Webb, Nicola J.; Whiteker, Gregory T.; Zhu, Yuanming
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 18
• Pages of publication: 6047 - 6054
• a: 8.5574 ± 0.0002 Å
• b: 9.8938 ± 0.0002 Å
• c: 14.8351 ± 0.0004 Å
• α: 91.403 ± 0.001°
• β: 93.658 ± 0.001°
• γ: 97.92 ± 0.001°
• Cell volume: 1240.8 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No