Information card for entry 7154873

Structure parameters

• Chemical name: [N-(Quinoxaline-2-carbonyl)-D-Ser-L-Ala-N-Me-L-Cys-N-Me-D-Val]2 (Serine-hydroxy)-Dilactone Disulfide
• Formula: C50 H68 N12 O15 S2
• Calculated formula: C50 H62 N12 O15 S2
• SMILES: S1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c3cnc4ccccc4n3)COC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H](N(C2=O)C)C(C)C)NC(=O)c1cnc2ccccc2n1.O.O.O
• Title of publication: Solution-phase synthesis and biological evaluation of triostin A and its analogues.
• Authors of publication: Hattori, Kozo; Koike, Kota; Okuda, Kensuke; Hirayama, Tasuku; Ebihara, Masahiro; Takenaka, Mei; Nagasawa, Hideko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2090 - 2111
• a: 15.515 ± 0.004 Å
• b: 17.783 ± 0.005 Å
• c: 22.102 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6098 ± 3 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 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: 0.2746
• Residual factor for significantly intense reflections: 0.1654
• Weighted residual factors for significantly intense reflections: 0.372
• Weighted residual factors for all reflections included in the refinement: 0.4402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No