Information card for entry 1559299

Structure parameters

• Formula: C28 H29 N O10
• Calculated formula: C28 H29 N O10
• SMILES: O1C(=O)C2=C(C[C@H](C3=C(C[C@H]2CCCC)C(=O)OC3=O)[C@H](OC(=O)c2ccc(N(=O)=O)cc2)CCCC)C1=O
• 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: 11.3164 ± 0.0003 Å
• b: 6.9373 ± 0.0001 Å
• c: 17.384 ± 0.0004 Å
• α: 90°
• β: 102.274 ± 0.002°
• γ: 90°
• Cell volume: 1333.54 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No