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Information card for entry 7118765
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| Coordinates | 7118765.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Rs)-(+)-N-[(S)-1-Cyano-2-(1?,2?-dicarba-closo-dodecaboranyl)ethyl]-tert-butylsulfinamide |
|---|---|
| Chemical name | 22 (EDM371) |
| Formula | C9 H26 B10 N2 O2 S |
| Calculated formula | C9 H26 B10 N2 O2 S |
| Title of publication | Enantioselective synthesis of adamantylalanine and carboranylalanine and their incorporation into the proteasome inhibitor bortezomib. |
| Authors of publication | de Bruin, Gerjan; Mock, Elliot D.; Hoogendoorn, Sascha; van den Nieuwendijk, Adrianus M. C. H.; Mazurek, Jaroslaw; van der Marel, Gijsbert A.; Florea, Bogdan I.; Overkleeft, Herman S. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 21 |
| Pages of publication | 4064 - 4067 |
| a | 6.7451 ± 0.0003 Å |
| b | 11.1419 ± 0.0006 Å |
| c | 26.4844 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1990.39 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0621 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1418 |
| Weighted residual factors for all reflections included in the refinement | 0.1468 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7118765.cif |
| 177686 | 2016-03-05 | cif/ Updating files of 7118764, 7118765 Original log message: Adding full bibliography for 7118764--7118765.cif. |
7118765.cif |
| 176489 | 2016-02-17 | cif/ Adding structures of 7118764, 7118765 via cif-deposit CGI script. |
7118765.cif |
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Users of the data should acknowledge the original authors of the
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