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Information card for entry 1543602
Preview
Coordinates | 1543602.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19.5 H28.98 O10.99 S |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1543602.html
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Users of the data should acknowledge the original authors of the
structural data.