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Information card for entry 1504560
Preview
| Coordinates | 1504560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C9 H8 Br N3 O |
|---|---|
| Calculated formula | C9 H8 Br N3 O |
| SMILES | Brc1ccc(cc1)C(=O)CCN=N#N |
| Title of publication | Orbital-Overlap control in the solid-state reactivity of beta-azido-propiophenones: selective formation of cis-azo-dimers. |
| Authors of publication | Sankaranarayanan, Jagadis; Bort, Lauren N.; Mandel, Sarah M.; Chen, Ping; Krause, Jeanette A.; Brooks, Elwood E.; Tsang, Pearl; Gudmundsdottir, Anna D. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 937 - 940 |
| a | 3.9521 ± 0.0003 Å |
| b | 8.802 ± 0.0006 Å |
| c | 13.9895 ± 0.0009 Å |
| α | 94.508 ± 0.002° |
| β | 95.291 ± 0.002° |
| γ | 95.818 ± 0.002° |
| Cell volume | 480.17 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504560.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. |
1504560.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 {}' |
1504560.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504560.cif |
| 42173 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504559, 1504560 via cif-deposit CGI script. |
1504560.cif |
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Users of the data should acknowledge the original authors of the
structural data.