Information card for entry 1552693

Structure parameters

• Formula: C35 H45 N O5
• Calculated formula: C35 H45 N O5
• SMILES: O=C1N[C@]2(O)C=C1C(=O)[C@H]1[C@@]3(C(=C(C)[C@H]4[C@@H]5C[C@@H](C[C@@H]([C@H]5[C@H](Oc5ccc(cc5)C2)[C@H]14)C)C)[C@H](C(=C3)C)C)C.OC
• Title of publication: Ascomylactams A-C, Cytotoxic 12- or 13-Membered-Ring Macrocyclic Alkaloids Isolated from the Mangrove Endophytic Fungus <i>Didymella</i> sp. CYSK-4, and Structure Revisions of Phomapyrrolidones A and C.
• Authors of publication: Chen, Yan; Liu, Zhaoming; Huang, Yun; Liu, Lan; He, Jianguo; Wang, Lan; Yuan, Jie; She, Zhigang
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 1752 - 1758
• a: 20.9402 ± 0.0001 Å
• b: 7.0781 ± 0.0001 Å
• c: 20.5614 ± 0.0001 Å
• α: 90°
• β: 91.39 ± 0.001°
• γ: 90°
• Cell volume: 3046.65 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No