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Information card for entry 4024564
Preview
| Coordinates | 4024564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H16 N2 O |
|---|---|
| Calculated formula | C13 H16 N2 O |
| SMILES | O=C1N(C=C(N1)c1ccccc1)C(C)(C)C |
| Title of publication | Cu(I)-Catalyzed C‒H α-Amination of Aryl Ketones: Direct Synthesis of Imidazolinones |
| Authors of publication | Zhao, Baoguo; Du, Haifeng; Shi, Yian |
| Journal of publication | Journal of organic chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Journal issue | 11 |
| Pages of publication | 4411 - 4413 |
| a | 10.3603 ± 0.0005 Å |
| b | 19.5772 ± 0.0009 Å |
| c | 18.0785 ± 0.0008 Å |
| α | 90° |
| β | 91.33 ± 0.003° |
| γ | 90° |
| Cell volume | 3665.8 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1378 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210091 (current) | 2018-08-23 | cif/4/02/ Updating bibliography in entries 4024563-4024564, 4029502. Marking entry 4029502 as a duplicate of entry 4024564. |
4024564.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4024564.cif |
| 178424 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/45. |
4024564.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4024564.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024564.cif |
| 56237 | 2012-05-09 | smi/4 Adding miscelaneous SMILES in subdir 4 |
4024564.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024564.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4024564.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024564.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024564.cif |
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