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Information card for entry 4500941
Preview
| Coordinates | 4500941.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-amino-4-chloro-6-methylpyrimidine-4-chlorobenzoic acid |
|---|---|
| Formula | C12 H11 Cl2 N3 O2 |
| Calculated formula | C12 H11 Cl2 N3 O2 |
| SMILES | Clc1nc(nc(c1)C)N.Clc1ccc(C(=O)O)cc1 |
| Title of publication | Design of a Series of Isostructural Co-Crystals with Aminopyrimidines: Isostructurality through Chloro/Methyl Exchange and Studies on Supramolecular Architectures |
| Authors of publication | Ebenezer, Samuel; Muthiah, P. Thomas; Butcher, Ray J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 3579 |
| a | 26.6684 ± 0.0004 Å |
| b | 7.3762 ± 0.0001 Å |
| c | 14.249 ± 0.0002 Å |
| α | 90° |
| β | 99.869 ± 0.002° |
| γ | 90° |
| Cell volume | 2761.46 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0926 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1283 |
| Weighted residual factors for all reflections included in the refinement | 0.1522 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4500941.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500941.cif |
| 179540 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/09. |
4500941.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4500941.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500941.cif |
| 34695 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500939, 4500940, 4500941, 4500942, 4500943, 4500944, 4500945, 4500946, 4500947, 4500948, 4500949, 4500950, 4500951, 4500952, 4500953, 4500954, 4500955 via cif-deposit CGI script. |
4500941.cif |
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Users of the data should acknowledge the original authors of the
structural data.