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Information card for entry 7226416
Preview
| Coordinates | 7226416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H13 N3 O S |
|---|---|
| Calculated formula | C15 H13 N3 O S |
| SMILES | s1c(nc(c1)C)NC(=O)Nc1c2ccccc2ccc1 |
| Title of publication | Conformational adjustments over synthons of urea and thiourea based assemblies |
| Authors of publication | Phukan, Nithi; Baruah, Jubaraj B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 40 |
| Pages of publication | 7753 |
| a | 8.4428 ± 0.0008 Å |
| b | 22.3348 ± 0.0019 Å |
| c | 7.7119 ± 0.0007 Å |
| α | 90° |
| β | 106.99 ± 0.006° |
| γ | 90° |
| Cell volume | 1390.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0718 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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. |
7226416.cif |
| 188093 | 2016-11-08 | cif/ Updating files of 7226405, 7226406, 7226407, 7226408, 7226409, 7226410, 7226411, 7226412, 7226413, 7226414, 7226415, 7226416 Original log message: Adding full bibliography for 7226405--7226416.cif. |
7226416.cif |
| 186102 | 2016-09-01 | cif/ Adding structures of 7226405, 7226406, 7226407, 7226408, 7226409, 7226410, 7226411, 7226412, 7226413, 7226414, 7226415, 7226416 via cif-deposit CGI script. |
7226416.cif |
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Users of the data should acknowledge the original authors of the
structural data.