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Information card for entry 7228642
Preview
| Coordinates | 7228642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H25 Cl2 N7 O S |
|---|---|
| Calculated formula | C29 H25 Cl2 N7 O S |
| SMILES | S(c1n(c(nn1)C1CCN(CC1)c1ncnc2c1cccc2)c1ccccc1)CC(=O)Nc1ccc(Cl)cc1Cl |
| Title of publication | Synthesis of novel 1,2,4-triazole derivatives containing the quinazolinylpiperidinyl moiety and N-(substituted phenyl)acetamide group as efficient bactericides against the phytopathogenic bacterium Xanthomonas oryzae pv. oryzae |
| Authors of publication | Yang, Lan; Bao, Xiao-Ping |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 54 |
| Pages of publication | 34005 |
| a | 8.764 ± 0.0005 Å |
| b | 10.666 ± 0.0005 Å |
| c | 15.4487 ± 0.0009 Å |
| α | 74.316 ± 0.005° |
| β | 82.742 ± 0.005° |
| γ | 82.883 ± 0.004° |
| Cell volume | 1373.09 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
7228642.cif |
| 198506 | 2017-07-06 | cif/ Adding structures of 7228642 via cif-deposit CGI script. |
7228642.cif |
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Users of the data should acknowledge the original authors of the
structural data.