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Information card for entry 1559890
Preview
| Coordinates | 1559890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (E)-4-hydroxy-4-oxo-but-2-enoate; (3-methoxy-2-thienyl)methyl- [2-[(7R)-7-(2-pyridyl)-10-oxaspiro[4.5]decan-7-yl]ethyl]ammonium |
|---|---|
| Formula | C26 H34 N2 O6 S |
| Calculated formula | C26 H34 N2 O6 S |
| SMILES | s1c(C[NH2+]CC[C@@]2(CC3(OCC2)CCCC3)c2ncccc2)c(OC)cc1.O=C([O-])/C=C/C(=O)O |
| Title of publication | Trace mild acid-catalysed <i>Z</i> →<i>E</i> isomerization of norbornene-fused stilbene derivatives: intelligent chiral molecular photoswitches with controllable self-recovery. |
| Authors of publication | Hao, Taotao; Yang, Yongsheng; Liang, Wenting; Fan, Chunying; Wang, Xin; Wu, Wanhua; Chen, Xiaochuan; Fu, Haiyan; Chen, Hua; Yang, Cheng |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 12 |
| Journal issue | 7 |
| Pages of publication | 2614 - 2622 |
| a | 6.2203 ± 0.0004 Å |
| b | 17.3233 ± 0.0009 Å |
| c | 11.9123 ± 0.0006 Å |
| α | 90° |
| β | 92.951 ± 0.005° |
| γ | 90° |
| Cell volume | 1281.92 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0669 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1535 |
| Weighted residual factors for all reflections included in the refinement | 0.1715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267092 (current) | 2021-07-05 | cif/ Updating files of 1559890, 1559891, 1559892 Original log message: Adding full bibliography for 1559890--1559892.cif. |
1559890.cif |
| 262550 | 2021-03-05 | cif/ Updating files of 1559890, 1559891, 1559892 Original log message: Adding full bibliography for 1559890--1559892.cif. |
1559890.cif |
| 260277 | 2020-12-31 | cif/ Adding structures of 1559890, 1559891, 1559892 via cif-deposit CGI script. |
1559890.cif |
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