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Information card for entry 2006047
Preview
| Coordinates | 2006047.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-[2,4-(3H,10H)-dioxo-10-(4-tert-butylphenyl)pyrimido[4,5-b]quinolin-3-yl]- benzoic acid |
|---|---|
| Formula | C29 H27 N3 O5 |
| Calculated formula | C29 H27 N3 O5 |
| SMILES | O=C1N=c2n(c3c(cc2C(=O)N1c1c(cccc1)C(=O)O)cccc3)c1ccc(cc1)C(C)(C)C.OC |
| Title of publication | A Novel Function of an Atropisomeric Flavin Model as a Host Compound |
| Authors of publication | Kawai, Y.; Kunitomo, J.; Ohno, A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 4 |
| Pages of publication | 513 - 515 |
| a | 13.613 ± 0.001 Å |
| b | 21.448 ± 0.003 Å |
| c | 9.1157 ± 0.0008 Å |
| α | 90° |
| β | 103.561 ± 0.007° |
| γ | 90° |
| Cell volume | 2587.3 ± 0.5 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0516 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for all reflections | 0.0817 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Goodness-of-fit parameter for all reflections | 1.389 |
| Goodness-of-fit parameter for significantly intense reflections | 1.786 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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