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Information card for entry 7059308
Preview
| Coordinates | 7059308.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 N O3 S |
|---|---|
| Calculated formula | C16 H13 N O3 S |
| Title of publication | Design and synthesis of a novel coumarin-based framework as a potential chemomarker of a neurotoxic insecticide, azamethiphos |
| Authors of publication | Bhasin, Aman K. K.; Raj, Pushap; Chauhan, Pooja; Mandal, Sanjay K.; Chaudhary, Savita; Singh, Narinder; Kaur, Navneet |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2020 |
| Journal volume | 44 |
| Journal issue | 8 |
| Pages of publication | 3341 - 3349 |
| a | 7.518 ± 0.007 Å |
| b | 9.118 ± 0.009 Å |
| c | 11.293 ± 0.011 Å |
| α | 70.671 ± 0.01° |
| β | 71.668 ± 0.011° |
| γ | 78.323 ± 0.011° |
| Cell volume | 689.2 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1408 |
| Weighted residual factors for all reflections included in the refinement | 0.1461 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 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. |
7059308.cif |
| 257696 | 2020-10-06 | cif/ Updating files of 7059308 Original log message: Adding full bibliography for 7059308.cif. |
7059308.cif |
| 248999 | 2020-03-05 | cif/ Updating files of 7059308 Original log message: Adding full bibliography for 7059308.cif. |
7059308.cif |
| 248023 | 2020-02-11 | cif/ Adding structures of 7059308 via cif-deposit CGI script. |
7059308.cif |
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Users of the data should acknowledge the original authors of the
structural data.