Information card for entry 7228627

Structure parameters

• Formula: C19 H24 N2 O7 S2
• Calculated formula: C19 H24 N2 O7 S2
• SMILES: S(C)[C@@]12N(C(=O)[C@@]34S[C@H]5[C@H](O)[C@@H](N3C1=O)[C@@H](C4)C(=O)C5)[C@@H]1[C@@H](O)CCC(=O)[C@@H]1C2.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: 9.5541 ± 0.0009 Å
• b: 13.1555 ± 0.0017 Å
• c: 15.7112 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1974.7 ± 0.3 ų
• Cell temperature: 101.8 K
• Ambient diffraction temperature: 101.8 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: 0.03
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No