Information card for entry 1543602

Structure parameters

• Formula: C19.5 H28.98 O10.99 S
• Calculated formula: C19.5 H28.9833 O10.9916 S
• SMILES: S1[C@@H]2CCC[C@@H](OC(=O)Cc3cc(O)cc(O)c3C(=O)[C@H]2[C@@](O)(C1)C(=O)O)C.O.O.OC.O
• Title of publication: Condensation of Macrocyclic Polyketides Produced by Penicillium sp. DRF2 with Mercaptopyruvate Represents a New Fungal Detoxification Pathway.
• Authors of publication: de Castro, Marcos V.; Ióca, Laura P; Williams, David E.; Costa, Bruna Z.; Mizuno, Carolina M.; Santos, Mario F. C.; de Jesus, Karen; Ferreira, Éverton L F; Seleghim, Mirna H. R.; Sette, Lara D.; Pereira Filho, Edenir R.; Ferreira, Antonio G.; Gonçalves, Natália S; Santos, Raquel A.; Patrick, Brian O.; Andersen, Raymond J.; Berlinck, Roberto G. S.
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 1668 - 1678
• a: 10.7952 ± 0.0007 Å
• b: 17.2819 ± 0.0011 Å
• c: 23.5916 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4401.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No