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Information card for entry 1548646
Preview
| Coordinates | 1548646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H10 N2 O3 |
|---|---|
| Calculated formula | C17 H10 N2 O3 |
| SMILES | n1c2c(oc1/C(=C/c1ccc3OCOc3c1)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 | 7.4919 ± 0.0005 Å |
| b | 13.0828 ± 0.0009 Å |
| c | 14.1914 ± 0.0014 Å |
| α | 94.355 ± 0.003° |
| β | 101.18 ± 0.003° |
| γ | 102.504 ± 0.006° |
| Cell volume | 1322.07 ± 0.19 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2095 |
| Residual factor for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections | 0.2491 |
| Weighted residual factors for significantly intense reflections | 0.1817 |
| Weighted residual factors for all reflections included in the refinement | 0.1547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9715 |
| 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. |
1548646.cif |
| 210523 | 2018-09-07 | cif/1/54/86/ Updating bibliography in entries 1548645-1548646. |
1548646.cif |
| 205026 | 2018-01-10 | cif/ Adding structures of 1548646 via cif-deposit CGI script. |
1548646.cif |
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Users of the data should acknowledge the original authors of the
structural data.