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Information card for entry 2018483
Preview
| Coordinates | 2018483.cif |
|---|---|
| Structure factors | 2018483.hkl |
| Original IUCr paper | HTML |
| Chemical name | ethyl <i>N</i>-[4-(adamantan-1-ylamino)-2-amino-5-nitrosopyrimidin-6-yl]-3- aminopropionate |
|---|---|
| Formula | C19 H28 N6 O3 |
| Calculated formula | C19 H28 N6 O3 |
| SMILES | CCOC(=O)CCNc1nc(N)nc(c1N=O)NC12CC3CC(C2)CC(C1)C3 |
| Title of publication | 2-Amino-6-methoxy-4-(4-methylanilino)-5-nitrosopyrimidine and ethyl <i>N</i>-[4-(adamantan-1-ylamino)-2-amino-5-nitrosopyrimidin-6-yl]-3-aminopropionate: polarized electronic structures and hydrogen-bonded supramolecular assembly in one and two dimensions |
| Authors of publication | Yépes, Andrés F.; Palma, Alirio; Marchal, Antonio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o199 - o203 |
| a | 11.625 ± 0.0012 Å |
| b | 13.2225 ± 0.0011 Å |
| c | 13.0172 ± 0.0013 Å |
| α | 90° |
| β | 101.92 ± 0.008° |
| γ | 90° |
| Cell volume | 1957.7 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1074 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1303 |
| Weighted residual factors for all reflections included in the refinement | 0.1544 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180853 (current) | 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 2/01/84. |
2018483.cif 2018483.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. |
2018483.cif 2018483.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018483.cif 2018483.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. | 2018483.cif 2018483.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018483.cif 2018483.hkl |
| 60300 | 2012-06-14 | cif/ Adding structures of 2018482, 2018483 via cif-deposit CGI script. |
2018483.cif |
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Users of the data should acknowledge the original authors of the
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