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Information card for entry 1506889
Preview
| Coordinates | 1506889.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H15 N3 |
|---|---|
| Calculated formula | C14 H15 N3 |
| SMILES | N1CC[C@@]2(C[C@@H](N=C12)Cc1ccccc1)C#N.N1CC[C@]2(C[C@H](N=C12)Cc1ccccc1)C#N |
| Title of publication | Cyclizations of N-stannylaminyl radicals onto nitriles. |
| Authors of publication | Benati, Luisa; Bencivenni, Giorgio; Leardini, Rino; Minozzi, Matteo; Nanni, Daniele; Scialpi, Rosanna; Spagnolo, Piero; Zanardi, Giuseppe; Rizzoli, Corrado |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 417 - 420 |
| a | 10.819 ± 0.002 Å |
| b | 9.869 ± 0.002 Å |
| c | 22.487 ± 0.005 Å |
| α | 90 ± 0° |
| β | 90 ± 0° |
| γ | 90 ± 0° |
| Cell volume | 2401 ± 0.8 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1023 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for all reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections | 0.938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1506889.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 {}' |
1506889.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506889.cif |
| 51524 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506888, 1506889 via cif-deposit CGI script. |
1506889.cif |
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Users of the data should acknowledge the original authors of the
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