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Information card for entry 2108645
Preview
| Coordinates | 2108645.cif |
|---|---|
| Structure factors | 2108645.hkl |
| Original IUCr paper | HTML |
| Formula | C21 H16 N2 O4 |
|---|---|
| Calculated formula | C21 H16 N2 O4 |
| SMILES | O=C1N(C(=O)c2c1cccc2)C[C@H](N1c2ccc(C)cc2C(=O)C1=O)C=C |
| Title of publication | Zero-obliquity twin lattice quasi-symmetry threefold twinning in 1-{(<i>R</i>)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione |
| Authors of publication | Nespolo, Massimo; Smaha, Rebecca W.; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| a | 15.5993 ± 0.0008 Å |
| b | 49.062 ± 0.002 Å |
| c | 15.6099 ± 0.0008 Å |
| α | 90° |
| β | 119.896 ± 0.002° |
| γ | 90° |
| Cell volume | 10357 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | B 1 21 1 |
| Hall space group symbol | P 2yb (1/2*x,y,-1/2*x+z) |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254334 (current) | 2020-07-16 | cif/ hkl/ Adding structures of 2108645 via cif-deposit CGI script. |
2108645.cif 2108645.hkl |
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Users of the data should acknowledge the original authors of the
structural data.