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Information card for entry 7156094
Preview
Coordinates | 7156094.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H38 N6 O6 S6 |
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Calculated formula | C26 H38 N6 O6 S6 |
SMILES | c12cccc(C(=O)NCCSSCCNC(=O)c3cccc(C(=O)NCCSSCCNC2=O)n3)n1.CS(C)=O.CS(C)=O |
Title of publication | Disulphide bond exchange inhibited by air - kinetic and thermodynamic products in a library of macrocyclic cysteine derivatives. |
Authors of publication | Cholewiak, Agnieszka; Dobrzycki, Łukasz; Jurczak, Janusz; Ulatowski, Filip |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2018 |
Journal volume | 16 |
Journal issue | 14 |
Pages of publication | 2411 - 2420 |
a | 15.4619 ± 0.0009 Å |
b | 9.5378 ± 0.0005 Å |
c | 22.6171 ± 0.0012 Å |
α | 90° |
β | 92.5215 ± 0.0013° |
γ | 90° |
Cell volume | 3332.2 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0326 |
Residual factor for significantly intense reflections | 0.0275 |
Weighted residual factors for significantly intense reflections | 0.0675 |
Weighted residual factors for all reflections included in the refinement | 0.0702 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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