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Information card for entry 2018804
Preview
| Coordinates | 2018804.cif |
|---|---|
| Structure factors | 2018804.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl 3-amino-<i>N</i>-{2-amino-5-formyl-6-[methyl(phenyl)amino]pyrimidin- 4-yl}propionate |
|---|---|
| Formula | C17 H21 N5 O3 |
| Calculated formula | C17 H21 N5 O3 |
| SMILES | n1c(nc(c(c1N(C)c1ccccc1)C=O)NCCC(=O)OCC)N |
| Title of publication | Six closely related 4,6-disubstituted 2-amino-5-formylpyrimidines: different ring conformations, polarized electronic structures, and hydrogen-bonded assembly in zero, one, two and three dimensions |
| Authors of publication | Acosta, Lina M.; Yepes, Andrés F.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | 162 - 171 |
| a | 16.707 ± 0.006 Å |
| b | 10.218 ± 0.002 Å |
| c | 20.733 ± 0.005 Å |
| α | 90° |
| β | 105.929 ± 0.019° |
| γ | 90° |
| Cell volume | 3403.5 ± 1.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0798 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018804.cif 2018804.hkl |
| 180857 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/88. |
2018804.cif 2018804.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018804.cif 2018804.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018804.cif 2018804.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2018804.cif 2018804.hkl |
| 75456 | 2013-03-09 | cif/ Adding structures of 2018802, 2018803, 2018804, 2018805, 2018806, 2018807 via cif-deposit CGI script. |
2018804.cif |
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Users of the data should acknowledge the original authors of the
structural data.