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Information card for entry 1559234
Preview
| Coordinates | 1559234.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H43 B N4 O4 S |
|---|---|
| Calculated formula | C26 H29 B N4 O4 S |
| SMILES | S=C1N([C@@]2([NH]3N1CC[C@]14O[B@]3(O[C@H]1C[C@H]1C[C@@H]4C1(C)C)c1c2cccc1)C)c1ccc(N(=O)=O)cc1 |
| Title of publication | <i>In Vivo</i> Targeting Using Arylboronate/Nopoldiol Click Conjugation. |
| Authors of publication | Palvai, Sandeep; Bhangu, Jasmine; Akgun, Burcin; Moody, Christopher T.; Hall, Dennis G.; Brudno, Yevgeny |
| Journal of publication | Bioconjugate chemistry |
| Year of publication | 2020 |
| a | 12.0519 ± 0.0003 Å |
| b | 15.622 ± 0.0004 Å |
| c | 32.384 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6097.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0399 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256894 (current) | 2020-10-02 | cif/ Adding structures of 1559234 via cif-deposit CGI script. |
1559234.cif |
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Users of the data should acknowledge the original authors of the
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