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Information card for entry 2239775
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| Coordinates | 2239775.cif |
|---|---|
| Structure factors | 2239775.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Methyl 4-amino-2-chloropyrimidine-5-carboxylate |
|---|---|
| Formula | C6 H6 Cl N3 O2 |
| Calculated formula | C6 H6 Cl N3 O2 |
| SMILES | Clc1nc(N)c(cn1)C(=O)OC |
| Title of publication | Methyl 4-amino-2-chloropyrimidine-5-carboxylate |
| Authors of publication | Wu, Ya-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | o869 |
| a | 3.911 ± 0.0008 Å |
| b | 10.136 ± 0.002 Å |
| c | 9.848 ± 0.002 Å |
| α | 90° |
| β | 98.71 ± 0.03° |
| γ | 90° |
| Cell volume | 385.89 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0583 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239775.cif 2239775.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239775.cif 2239775.hkl |
| 181316 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/97. |
2239775.cif 2239775.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2239775.cif 2239775.hkl |
| 120513 | 2014-07-17 | cif/ hkl/ Adding structures of 2239775 via cif-deposit CGI script. |
2239775.cif 2239775.hkl |
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Users of the data should acknowledge the original authors of the
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