Information card for entry 1506283

Structure parameters

• Formula: C30 H20 N3 O3
• Calculated formula: C23 H22 N4 O5
• SMILES: O[C@]12[C@@H]3N(c4c1cccc4)C(=O)[C@H](C)N3C(=O)[C@@H](C2)n1c(=O)c2ccccc2nc1.OC
• Title of publication: Chaetominine, a cytotoxic alkaloid produced by endophytic Chaetomium sp. IFB-E015.
• Authors of publication: Jiao, Rui H.; Xu, Shu; Liu, Jun Y.; Ge, Hui M.; Ding, Hui; Xu, Chen; Zhu, Hai L.; Tan, Ren X.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 25
• Pages of publication: 5709 - 5712
• a: 8.463 ± 0.0017 Å
• b: 9.365 ± 0.0019 Å
• c: 26.305 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2084.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1707
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.2805
• Weighted residual factors for all reflections included in the refinement: 0.3484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No