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Information card for entry 1514210
Preview
| Coordinates | 1514210.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H31 Br N2 O2 |
|---|---|
| Calculated formula | C24 H31 Br N2 O2 |
| SMILES | Br[C@H]1CC[C@@H](NCc2ccccc2)CN(C(=O)OC(C)(C)C)[C@@H]1c1ccccc1 |
| Title of publication | N-Bromosuccinimide-Induced Aminocyclization-Aziridine Ring-Expansion Cascade: An Asymmetric and Highly Stereoselective Approach toward the Synthesis of Azepane. |
| Authors of publication | Zhou, Jing; Yeung, Ying-Yeung |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 8 |
| Pages of publication | 2134 - 2137 |
| a | 11.0231 ± 0.0016 Å |
| b | 6.0412 ± 0.0008 Å |
| c | 17.742 ± 0.003 Å |
| α | 90° |
| β | 106.574 ± 0.005° |
| γ | 90° |
| Cell volume | 1132.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514210.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1514210.cif |
| 110622 | 2014-04-19 | cif/ Updating files of 1514210 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514210.cif. |
1514210.cif |
| 108714 | 2014-04-02 | cif/ Adding structures of 1514210 via cif-deposit CGI script. |
1514210.cif |
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Users of the data should acknowledge the original authors of the
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