Information card for entry 7228625

Structure parameters

• Formula: C19 H22 N2 O6 S2
• Calculated formula: C19 H22 N2 O6 S2
• SMILES: S1[C@@]23N(C(=O)[C@@]4(SC)N(C2=O)[C@H]2[C@H](C(=O)CC[C@@H]2O)C4)[C@@H]2[C@@H](O)C=C[C@H]1[C@]2(O)C3
• Title of publication: Eutypellazines A‒M, thiodiketopiperazine-type alkaloids from deep sea derived fungus Eutypella sp. MCCC 3A00281
• Authors of publication: Niu, Siwen; Liu, Dong; Shao, Zongze; Proksch, Peter; Lin, Wenhan
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 53
• Pages of publication: 33580
• a: 8.27744 ± 0.00017 Å
• b: 10.60684 ± 0.0002 Å
• c: 21.3739 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1876.57 ± 0.06 ų
• Cell temperature: 102.4 K
• Ambient diffraction temperature: 102.4 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: 0.033
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No