Information card for entry 7228626

Structure parameters

• Formula: C19 H22 N2 O6 S2
• Calculated formula: C19 H22 N2 O6 S2
• SMILES: S1[C@@]23N([C@H]4[C@H](C(=O)C[C@@H]1[C@@H]4O)C3)C(=O)[C@]1(SC)CC3=CC=C[C@H](O)[C@H]3N1C2=O.O
• 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: 7.6255 ± 0.0004 Å
• b: 27.2984 ± 0.0013 Å
• c: 9.2094 ± 0.0005 Å
• α: 90°
• β: 90.413 ± 0.005°
• γ: 90°
• Cell volume: 1917.02 ± 0.17 ų
• Cell temperature: 104.7 K
• Ambient diffraction temperature: 104.7 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No