Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7054704
Preview
| Coordinates | 7054704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Quinazolinone |
|---|---|
| Chemical name | 9-(4-chlorophenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one |
| Formula | C17 H17 Cl N4 O |
| Calculated formula | C17 H17 Cl N4 O |
| SMILES | Clc1ccc(C2n3ncnc3NC3=C2C(=O)CC(C3)(C)C)cc1 |
| Title of publication | Nickel nanoparticles assisted regioselective synthesis of pyrazoloquinolinone and triazoloquinazolinone derivatives |
| Authors of publication | Singh, Nongthombam Geetmani; Nagarajaprakash, Rammamorthy; Rani, Jims World Star; Kathing, Chingrishon; Nongrum, Ridaphun; Nongkhlaw, Rishanlang |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 5 |
| Pages of publication | 3908 |
| a | 6.0023 ± 0.0011 Å |
| b | 12.317 ± 0.002 Å |
| c | 12.46 ± 0.002 Å |
| α | 67.981 ± 0.017° |
| β | 77.245 ± 0.015° |
| γ | 80.977 ± 0.015° |
| Cell volume | 830.1 ± 0.3 Å3 |
| Cell temperature | 291.9 ± 0.9 K |
| Ambient diffraction temperature | 291.9 ± 0.9 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.084997 |
| Residual factor for significantly intense reflections | 0.053494 |
| Weighted residual factors for all reflections included in the refinement | 0.140108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03577 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054704.cif |
| 180101 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47. |
7054704.cif |
| 138800 | 2015-06-07 | cif/ Updating files of 7054703, 7054704 Original log message: Adding full bibliography for 7054703--7054704.cif. |
7054704.cif |
| 132473 | 2015-02-26 | cif/ Adding structures of 7054703, 7054704 via cif-deposit CGI script. |
7054704.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.