Information card for entry 1559300

Structure parameters

• Formula: C22 H28 O6
• Calculated formula: C22 H28 O6
• SMILES: C1(=O)C2=C(C(=O)O1)C[C@H](C1=C(C[C@H](C2)CCCC)C(=O)OC1=O)CCCCC
• Title of publication: Uncovering biosynthetic relationships between antifungal nonadrides and octadrides
• Authors of publication: de Mattos-Shipley, Kate M. J.; Spencer, Catherine E.; Greco, Claudio; Heard, David M.; O'Flynn, Daniel E.; Dao, Trong T.; Song, Zhongshu; Mulholland, Nicholas P.; Vincent, Jason L.; Simpson, Thomas J.; Cox, Russell J.; Bailey, Andrew M.; Willis, Christine L.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 11.617 ± 0.002 Å
• b: 12.88 ± 0.003 Å
• c: 27.194 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4069 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No