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Information card for entry 1519801
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| Coordinates | 1519801.cif |
|---|
| Formula | C11 H11 N O |
|---|---|
| Calculated formula | C11 H11 N O |
| SMILES | C1(=O)C(=C(C)C)c2c(cccc2)N1 |
| Title of publication | C11H11N1O1 |
| Authors of publication | Spencer, John; Male, Louise; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2007 |
| Pages of publication | 348 |
| a | 9.7504 ± 0.0003 Å |
| b | 10.2281 ± 0.0003 Å |
| c | 14.053 ± 0.0005 Å |
| α | 95.766 ± 0.002° |
| β | 107.842 ± 0.002° |
| γ | 96.617 ± 0.002° |
| Cell volume | 1311.46 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.1204 |
| Residual factor for significantly intense reflections | 0.0788 |
| Weighted residual factors for significantly intense reflections | 0.1445 |
| Weighted residual factors for all reflections included in the refinement | 0.1681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 137103 (current) | 2015-05-21 | cif/ Adding structures of 1519801 via cif-deposit CGI script. |
1519801.cif |
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Users of the data should acknowledge the original authors of the
structural data.