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Information card for entry 1548719
Preview
| Coordinates | 1548719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H19 N O3 |
|---|---|
| Calculated formula | C24 H19 N O3 |
| SMILES | o1c(nc2ccccc12)/C=C(\OC(=O)c1ccc(cc1)C)c1ccc(cc1)C |
| Title of publication | Synthesis and Structural Characterization of Substituted 2-Phenacylbenzoxazoles |
| Authors of publication | Agnieszka Skotnicka; Erkki Kolehmainen; Przemyslaw Czelen; Arto Valkonen; Ryszard Gawinecki |
| Journal of publication | International Journal of Molecular Sciences |
| Year of publication | 2013 |
| Journal volume | 14 |
| Pages of publication | 4444 - 4460 |
| a | 9.0668 ± 0.0004 Å |
| b | 10.6056 ± 0.0005 Å |
| c | 10.7678 ± 0.0005 Å |
| α | 71.159 ± 0.004° |
| β | 77.492 ± 0.004° |
| γ | 82.891 ± 0.004° |
| Cell volume | 955.06 ± 0.08 Å3 |
| Ambient diffraction temperature | 123 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 | 0.0486 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205368 (current) | 2018-01-18 | cif/ Adding structures of 1548719 via cif-deposit CGI script. |
1548719.cif |
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Users of the data should acknowledge the original authors of the
structural data.