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Information card for entry 7220311
Preview
| Coordinates | 7220311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | pyrazolo[1,5-a]pyrimidine |
|---|---|
| Chemical name | 2-methyl-7-tricholoromethyl-5-propylpyrazolo[1,5-a]pyrimidine |
| Formula | C11 H12 Cl3 N3 |
| Calculated formula | C11 H12 Cl3 N3 |
| SMILES | ClC(Cl)(Cl)c1n2nc(cc2nc(c1)CCC)C |
| Title of publication | Thermodynamic, energetic, and topological properties of crystal packing of pyrazolo[1,5-a]pyrimidines governed by weak electrostatic intermolecular interactions |
| Authors of publication | Frizzo, Clarissa P.; Tier, Aniele Z.; Gindri, Izabelle M.; Meyer, Alexandre R.; Black, Gabrielle; Belladona, Andrei L.; Martins, Marcos A. P. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 23 |
| Pages of publication | 4325 |
| a | 11.2451 ± 0.0008 Å |
| b | 5.8697 ± 0.0004 Å |
| c | 20.9201 ± 0.0016 Å |
| α | 90° |
| β | 104.896 ± 0.005° |
| γ | 90° |
| Cell volume | 1334.43 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220311.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220311.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7220311.cif |
| 138548 | 2015-06-07 | cif/ Updating files of 7220304, 7220305, 7220306, 7220307, 7220308, 7220309, 7220310, 7220311, 7220312, 7220313, 7220314, 7220315 Original log message: Adding full bibliography for 7220304--7220315.cif. |
7220311.cif |
| 135825 | 2015-05-09 | cif/ Adding structures of 7220304, 7220305, 7220306, 7220307, 7220308, 7220309, 7220310, 7220311, 7220312, 7220313, 7220314, 7220315 via cif-deposit CGI script. |
7220311.cif |
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Users of the data should acknowledge the original authors of the
structural data.