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Information card for entry 1559057
Preview
| Coordinates | 1559057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H28 O4 |
|---|---|
| Calculated formula | C29 H28 O4 |
| SMILES | O=C1c2c(O[C@@H]([C@]1(CC=C)C(=O)OC1CCCCC1)c1ccc3ccccc3c1)cccc2 |
| Title of publication | Design and Synthesis of Chiral and Regenerable [2.2]Paracyclophane-Based NAD(P)H Models and Application in Biomimetic Reduction of Flavonoids |
| Authors of publication | Zhu, Zhou-Hao; Ding, Yi-Xuan; Wu, Bo; Zhou, Yong-Gui |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 9.7052 ± 0.0007 Å |
| b | 16.6173 ± 0.0011 Å |
| c | 15.6111 ± 0.001 Å |
| α | 90° |
| β | 107.433 ± 0.004° |
| γ | 90° |
| Cell volume | 2402 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1176 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for significantly intense reflections | 0.185 |
| Weighted residual factors for all reflections included in the refinement | 0.2229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256332 (current) | 2020-09-11 | cif/ Adding structures of 1559057 via cif-deposit CGI script. |
1559057.cif |
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