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Information card for entry 1554864
Preview
| Coordinates | 1554864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H11 N O7 |
|---|---|
| Calculated formula | C14 H11 N O7 |
| SMILES | c1(cc(c2C(=CC(=O)C(=O)c2n1)OC)C(=O)OC)C(=O)OC |
| Title of publication | Substituted quinoline quinones as surrogates for the PQQ cofactor: an electrochemical and computational study. |
| Authors of publication | Dorfner, Walter L.; Carroll, Patrick J.; Schelter, Eric J. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 8 |
| Pages of publication | 1850 - 1853 |
| a | 8.6933 ± 0.0005 Å |
| b | 19.9383 ± 0.0012 Å |
| c | 7.6281 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1322.18 ± 0.13 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0229 |
| Residual factor for significantly intense reflections | 0.0222 |
| Weighted residual factors for significantly intense reflections | 0.0602 |
| Weighted residual factors for all reflections included in the refinement | 0.0607 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238161 (current) | 2019-11-24 | cif/ Adding structures of 1554864 via cif-deposit CGI script. |
1554864.cif |
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Users of the data should acknowledge the original authors of the
structural data.