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Information card for entry 7130546
Preview
| Coordinates | 7130546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H13 N O3 S |
|---|---|
| Calculated formula | C10 H13 N O3 S |
| SMILES | S1(=O)(=O)N=C2[C@@]3(C(C)([C@H](C2=O)CC3)C)C1 |
| Title of publication | Chemical Design Homochiral Heterocyclic Organic Ferroelectric Crystals |
| Authors of publication | Song, Xian-Jiang; Tang, Shu-Yu; Chen, Xiao-Gang; Ai, Yong |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 7.7052 ± 0.0001 Å |
| b | 7.7052 ± 0.0001 Å |
| c | 36.3563 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2158.48 ± 0.05 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277285 (current) | 2022-08-18 | cif/ Adding structures of 7130546, 7130547, 7130548, 7130549 via cif-deposit CGI script. |
7130546.cif |
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Users of the data should acknowledge the original authors of the
structural data.