Information card for entry 7157837

Structure parameters

• Formula: C24 H25 Br N2 O5
• Calculated formula: C24 H25 Br N2 O5
• SMILES: Brc1ccc(C(=O)OC[C@H](NC(=O)C)CC(=O)c2c(N)c3C=CC(Oc3cc2)(C)C)cc1
• Title of publication: Fusarochromene, a novel tryptophan-derived metabolite from <i>Fusarium sacchari</i>.
• Authors of publication: Marshall, James W.; de Mattos-Shipley, Kate M J; Ghannam, Iman A. Y.; Munawar, Asifa; Killen, Jonathan C.; Lazarus, Colin M.; Cox, Russell J.; Willis, Christine L.; Simpson, Thomas J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 182 - 187
• a: 4.9355 ± 0.0004 Å
• b: 9.9998 ± 0.0008 Å
• c: 44.492 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2195.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No