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Information card for entry 1514797
Preview
| Coordinates | 1514797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | toste70 |
|---|---|
| Chemical name | toste70 |
| Formula | C14 H17 Br N2 O4 S |
| Calculated formula | C14 H17 Br N2 O4 S |
| SMILES | c1(ccc(cc1)N(=O)=O)S(=O)(=O)N1CCC[C@H]1C(=C(C)C)Br |
| Title of publication | Gold(i)-catalyzed enantioselective bromocyclization reactions of allenes |
| Authors of publication | Miles, Dillon H.; Veguillas, Marcos; Toste, F. Dean |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 9 |
| Pages of publication | 3427 |
| a | 7.6678 ± 0.001 Å |
| b | 13.5683 ± 0.0018 Å |
| c | 14.958 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1556.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0159 |
| Residual factor for significantly intense reflections | 0.0159 |
| Weighted residual factors for significantly intense reflections | 0.0411 |
| Weighted residual factors for all reflections included in the refinement | 0.0411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1514797.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
1514797.cif |
| 176729 | 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. |
1514797.cif |
| 110267 | 2014-04-18 | cif/ Adding structures of 1514797 via cif-deposit CGI script. |
1514797.cif |
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Users of the data should acknowledge the original authors of the
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