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Information card for entry 2207660
Preview
| Coordinates | 2207660.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Kynathrin cinnamic acid |
|---|---|
| Chemical name | 2-amino-4,6-dimethylpyrimidine–cinnamic acid (1/2) |
| Formula | C24 H25 N3 O4 |
| Calculated formula | C24 H25 N3 O4 |
| SMILES | O=C(O)/C=C/c1ccccc1.OC(=O)/C=C/c1ccccc1.n1c(N)nc(cc1C)C |
| Title of publication | Hydrogen-bonding patterns in 2-amino-4,6-dimethylpyrimidine–cinnamic acid (1/2) |
| Authors of publication | Kasthuri Balasubramani; Packianathan Thomas Muthiah; Ramaswamy Karunanandam RajaRam; Balasubramanian Sridhar |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 1 |
| Pages of publication | o4203 - o4205 |
| a | 32.045 ± 0.002 Å |
| b | 8.7676 ± 0.0007 Å |
| c | 15.9796 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4489.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1074 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1221 |
| Weighted residual factors for all reflections included in the refinement | 0.1576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2207660.cif |
| 201973 | 2017-10-13 | cif/2/ Marking COD entries in range 2/20 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2207660.cif |
| 176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2207660.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2207660.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2207660.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2207660.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. |
2207660.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2207660.cif |
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Users of the data should acknowledge the original authors of the
structural data.