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Information card for entry 1513126
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| Coordinates | 1513126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Pasha |
|---|---|
| Chemical name | Chiral-(R)-substituted cyclopropane |
| Formula | C23 H29 N O2 |
| Calculated formula | C23 H29 N O2 |
| SMILES | C(=O)([C@H]1[C@@H]([C@@]1(C)c1ccc(C)cc1)OCc1ccccc1)NC(C)(C)C |
| Title of publication | Dual Control of the Selectivity in the Formal Nucleophilic Substitution of Bromocyclopropanes en Route to Densely Functionalized, Chirally Rich Cyclopropyl Derivatives |
| Authors of publication | Ryabchuk, Pavel; Edwards, Andrew; Gerasimchuk, Nikolay; Rubina, Marina; Rubin, Michael |
| Journal of publication | Organic Letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 23 |
| Pages of publication | 6010 |
| a | 9.6721 ± 0.0004 Å |
| b | 19.6189 ± 0.0011 Å |
| c | 21.5843 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4095.7 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0771 |
| Residual factor for significantly intense reflections | 0.0723 |
| Weighted residual factors for significantly intense reflections | 0.1828 |
| Weighted residual factors for all reflections included in the refinement | 0.1874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.2399 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1513126.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 {}' |
1513126.cif |
| 129586 | 2015-01-13 | cif/1 Fixing Z values and formulae for several entries |
1513126.cif |
| 91713 | 2013-12-13 | cif/ Adding structures of 1513126 via cif-deposit CGI script. |
1513126.cif |
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