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Information card for entry 1548645
Preview
| Coordinates | 1548645.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H9 Cl N4 O |
|---|---|
| Calculated formula | C15 H9 Cl N4 O |
| SMILES | o1c2c(nc1C(=N\Nc1ccc(Cl)cc1)/C#N)cccc2 |
| Title of publication | Crystal Structure and Stereochemistry Study of 2-Substituted Benzoxazole Derivatives |
| Authors of publication | Mabied, Ahmed F.; Shalaby, Elsayed M.; Zayed, Hamdia A.; El-Kholy, Esmat; Farag, Ibrahim S. A.; Ahmed, Naima A. |
| Journal of publication | ISRN Organic Chemistry |
| Year of publication | 2014 |
| Journal volume | 2014 |
| Pages of publication | 1 - 7 |
| a | 7.505 ± 0.0007 Å |
| b | 7.4836 ± 0.001 Å |
| c | 13.4301 ± 0.0017 Å |
| α | 106.488 ± 0.006° |
| β | 90.485 ± 0.007° |
| γ | 102.759 ± 0.008° |
| Cell volume | 703.37 ± 0.15 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 | 0.1498 |
| Residual factor for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections | 0.1238 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.0696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1267 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548645.cif |
| 210523 | 2018-09-07 | cif/1/54/86/ Updating bibliography in entries 1548645-1548646. |
1548645.cif |
| 209529 | 2018-08-10 | cif/1/ Removing duplicate rows from the ATOM_TYPE loop in entries 1506319, 1516324, 1518249, 1518250, 1518251, 1518795, 1542433, 1548645. |
1548645.cif |
| 205025 | 2018-01-10 | cif/ Adding structures of 1548645 via cif-deposit CGI script. |
1548645.cif |
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Users of the data should acknowledge the original authors of the
structural data.