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Information card for entry 7202477
Preview
| Coordinates | 7202477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-phenyl-4-p-toluoyl-3H-benzo-[b]-1,5-diazepine-4- (4-methyl phenyl-3H-benzo-[b]-1,5-diazepine |
|---|---|
| Formula | C22 H18 N2 |
| Calculated formula | C22 H18 N2 |
| SMILES | N1=C(CC(=Nc2ccccc12)c1ccc(cc1)C)c1ccccc1 |
| Title of publication | A novel one-pot three-component synthesis of 2,4-disubstituted-3 H-benzo[ b][1,4]diazepines in water |
| Authors of publication | Palimkar, Sanjay S.; Lahoti, Rajgopal J.; Srinivasan, Kumar V. |
| Journal of publication | Green Chemistry |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 146 |
| a | 17.365 ± 0.0017 Å |
| b | 9.9287 ± 0.001 Å |
| c | 20.981 ± 0.002 Å |
| α | 90° |
| β | 113.4 ± 0.002° |
| γ | 90° |
| Cell volume | 3319.9 ± 0.6 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1434 |
| Residual factor for significantly intense reflections | 0.0771 |
| Weighted residual factors for significantly intense reflections | 0.172 |
| Weighted residual factors for all reflections included in the refinement | 0.2059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
7202477.cif |
| 180355 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/24. |
7202477.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202477.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202477.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7202477.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202477.cif |
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