Information card for entry 1555294

Structure parameters

• Formula: C14 H13 N3 O3 S
• Calculated formula: C14 H13 N3 O3 S
• SMILES: S1[C@]2(N(C(=O)[C@@H]([C@]31c1ccccc1NC3=O)NC2=O)C)C.S1[C@@]2(N(C(=O)[C@H]([C@@]31c1ccccc1NC3=O)NC2=O)C)C
• Title of publication: Pseudellones A-C, Three Alkaloids from the Marine-Derived Fungus Pseudallescheria ellipsoidea F42-3.
• Authors of publication: Liu, Wei; Li, Hou-Jin; Xu, Meng-Yang; Ju, Ying-Chen; Wang, Lai-You; Xu, Jun; Yang, De-Po; Lan, Wen-Jian
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5156 - 5159
• a: 8.9685 ± 0.0001 Å
• b: 11.8374 ± 0.0001 Å
• c: 12.3725 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1313.51 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No