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Information card for entry 2021791
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| Coordinates | 2021791.cif |
|---|---|
| Structure factors | 2021791.hkl |
| Original IUCr paper | HTML |
| Common name | 1cu |
|---|---|
| Formula | C13 H18 N2 O4 |
| Calculated formula | C13 H18 N2 O4 |
| SMILES | O=C(OC)[C@H]1NC(=C(\C#N)C(=O)OC(C)(C)C)\CC1 |
| Title of publication | Absolute structure of the chiral pyrrolidine derivative (2S)-methyl (Z)-5-(2-tert-butoxy-1-cyano-2-oxoethylidene)pyrrolidine-2-carboxylate, a compound with low resonant scattering |
| Authors of publication | Wang, Ai; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 11 |
| a | 7.3731 ± 0.0003 Å |
| b | 10.1909 ± 0.0004 Å |
| c | 18.4972 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1389.85 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0341 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219113 (current) | 2019-10-05 | cif/ hkl/ Adding structures of 2021790, 2021791 via cif-deposit CGI script. |
2021791.cif 2021791.hkl |
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