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Information card for entry 7210149
Preview
| Coordinates | 7210149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H13 F2 N3 O2 S |
|---|---|
| Calculated formula | C21 H13 F2 N3 O2 S |
| SMILES | s1c(nnc1NC(=O)c1ccc(F)cc1)c1ccc(F)c(Oc2ccccc2)c1 |
| Title of publication | Quantitative crystal structure analysis of 1,3,4-thiadiazole derivatives |
| Authors of publication | Panini, Piyush; Mohan, T. P.; Gangwar, Usma; Sankolli, Ravish; Chopra, Deepak |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 22 |
| Pages of publication | 4549 |
| a | 20.5635 ± 0.0007 Å |
| b | 5.8117 ± 0.0002 Å |
| c | 32.1855 ± 0.0011 Å |
| α | 90° |
| β | 106.079 ± 0.002° |
| γ | 90° |
| Cell volume | 3696 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0628 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210149.cif |
| 288505 | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
7210149.cif |
| 180432 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/01. |
7210149.cif |
| 87043 | 2013-07-13 | cif/ Adding structures of 7210148, 7210149, 7210150, 7210151 via cif-deposit CGI script. |
7210149.cif |
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Users of the data should acknowledge the original authors of the
structural data.