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Information card for entry 2011449
Preview
| Coordinates | 2011449.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | trans-2,3-Dibenzoyl-2-butenedioic acide diethyl ester |
|---|---|
| Formula | C22 H20 O6 |
| Calculated formula | C22 H20 O6 |
| SMILES | CCOC(=O)C(=C(\C(=O)c1ccccc1)C(=O)OCC)/C(=O)c1ccccc1 |
| Title of publication | Diethyl <i>trans</i>-2,3-dibenzoyl-2-butenedioate |
| Authors of publication | Li, Yi-Zhi; Dai, Rong-Bin; Wu, An-Xin; Wang, Min; Li, Qin-Xi; Sun, Gang-Chun; Wang, Liu-Fang; Xia, Chun-Gu |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 10 |
| Pages of publication | e455 - e456 |
| a | 8.828 ± 0.006 Å |
| b | 15.174 ± 0.005 Å |
| c | 16.42 ± 0.007 Å |
| α | 113.52 ± 0.03° |
| β | 99.27 ± 0.04° |
| γ | 83.53 ± 0.04° |
| Cell volume | 1987.6 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.018 |
| Residual factor for significantly intense reflections | 0.017 |
| Weighted residual factors for all reflections included in the refinement | 0.058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.927 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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