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Information card for entry 7218540
Preview
| Coordinates | 7218540.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Moxonidine |
|---|---|
| Chemical name | 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine |
| Formula | C9 H12 Cl N5 O |
| Calculated formula | C9 H12 Cl N5 O |
| SMILES | c1(c(c(Cl)nc(C)n1)N=C1NCCN1)OC |
| Title of publication | Understanding the amino ↔ imino tautomeric preference in (imidazole)imidazolidine-N-aryl(alkyl) systems: a case study of moxonidine drug and insights from the Cambridge structural database (CSD) |
| Authors of publication | Babu Nanubolu, Jagadeesh; Sridhar, Balasubramanian; Ravikumar, Krishnan |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 46 |
| Pages of publication | 10602 |
| a | 21.293 ± 0.002 Å |
| b | 7.8312 ± 0.0009 Å |
| c | 13.9098 ± 0.0016 Å |
| α | 90° |
| β | 109.82 ± 0.002° |
| γ | 90° |
| Cell volume | 2182.1 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0656 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.148 |
| Weighted residual factors for all reflections included in the refinement | 0.149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.271 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218540.cif |
| 180516 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85. |
7218540.cif |
| 126336 | 2014-11-06 | cif/ Updating files of 7218540, 7218541 Original log message: Adding full bibliography for 7218540--7218541.cif. |
7218540.cif |
| 125572 | 2014-10-21 | cif/ Adding structures of 7218540, 7218541 via cif-deposit CGI script. |
7218540.cif |
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