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Information card for entry 1508356
Preview
| Coordinates | 1508356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C19 H16 N2 O |
|---|---|
| Calculated formula | C19 H16 N2 O |
| SMILES | n1ccccc1c1c(C(=O)Nc2ccc(C)cc2)cccc1 |
| Title of publication | Ru(II)-catalyzed amidation of 2-arylpyridines with isocyanates via C-H activation |
| Authors of publication | Muralirajan, Krishnamoorthy; Parthasarathy, Kanniyappan; Cheng, Chien-Hong |
| Journal of publication | Organic Letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 16 |
| Pages of publication | 4262 - 4265 |
| a | 9.1206 ± 0.0003 Å |
| b | 10.6882 ± 0.0003 Å |
| c | 16.4955 ± 0.0005 Å |
| α | 100.445 ± 0.001° |
| β | 99.399 ± 0.001° |
| γ | 93.992 ± 0.002° |
| Cell volume | 1551.97 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1506 |
| Weighted residual factors for all reflections included in the refinement | 0.1968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508356.cif |
| 218628 | 2019-09-20 | cif/1/ Updated bibliographic information in entries 1508356, 1516072. |
1508356.cif |
| 201954 | 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. |
1508356.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. |
1508356.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 {}' |
1508356.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508356.cif |
| 85727 | 2013-05-07 | cif/1 Fixing minor details (mostly wrong formula and Z value) in CIFs of subdir 1, detected when building SMILES. |
1508356.cif |
| 66337 | 2012-09-09 | cif/ Adding structures of 1508356 via cif-deposit CGI script. |
1508356.cif |
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Users of the data should acknowledge the original authors of the
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