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Information card for entry 7116543
Preview
Coordinates | 7116543.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H19 B N2 O9 |
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Calculated formula | C20 H19 B N2 O9 |
SMILES | O1C(=O)C[N]2(CC(=O)O[B]12CN(OC(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C |
Title of publication | Facile synthesis of borofragments and their evaluation in activity-based protein profiling |
Authors of publication | Shinya Adachi; Armand B. Cognetta; Micah J. Niphakis; Zhi He; Adam Zajdlik; Jeffrey D. St. Denis; Conor C. G. Scully; Benjamin F. Cravatt; Andrei K. Yudin |
Journal of publication | Chem.Commun. |
Year of publication | 2015 |
Journal volume | 51 |
Pages of publication | 3608 |
a | 16.8086 ± 0.0004 Å |
b | 10.0372 ± 0.0002 Å |
c | 24.1763 ± 0.0006 Å |
α | 90° |
β | 90.321 ± 0.002° |
γ | 90° |
Cell volume | 4078.75 ± 0.16 Å3 |
Cell temperature | 147 ± 2 K |
Ambient diffraction temperature | 147 ± 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 | 0.052 |
Residual factor for significantly intense reflections | 0.0476 |
Weighted residual factors for significantly intense reflections | 0.1156 |
Weighted residual factors for all reflections included in the refinement | 0.1177 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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