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Information card for entry 1566091
Preview
Coordinates | 1566091.cif |
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Original paper (by DOI) | HTML |
Formula | C39 H34 B N7 O4 Zn |
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Calculated formula | C39 H34 B N7 O4 Zn |
SMILES | [Zn]123([O]=C(OC)c4cccc5OC(=O)N3c45)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(c1ccccc1)cc3C)n1[n]2c(c2ccccc2)cc1C |
Title of publication | Salicylate Metal-Binding Isosteres as Fragments for Metalloenzyme Inhibition |
Authors of publication | Jackl, Moritz K.; Seo, Hyeonglim; Karges, Johannes; Kalaj, Mark; Cohen, Seth M. |
Journal of publication | Chemical Science |
Year of publication | 2022 |
a | 11.8862 ± 0.0008 Å |
b | 12.1596 ± 0.0008 Å |
c | 13.5975 ± 0.0009 Å |
α | 115.605 ± 0.001° |
β | 90.781 ± 0.001° |
γ | 98.587 ± 0.001° |
Cell volume | 1745.7 ± 0.2 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0295 |
Residual factor for significantly intense reflections | 0.0279 |
Weighted residual factors for significantly intense reflections | 0.0724 |
Weighted residual factors for all reflections included in the refinement | 0.0735 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
272194 (current) | 2022-01-22 | cif/ Adding structures of 1566091, 1566092, 1566093, 1566094, 1566095, 1566096, 1566097, 1566098, 1566099, 1566100, 1566101, 1566102 via cif-deposit CGI script. |
1566091.cif |
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Users of the data should acknowledge the original authors of the
structural data.