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Information card for entry 4036497
Preview
| Coordinates | 4036497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 N O S |
|---|---|
| Calculated formula | C21 H17 N O S |
| Title of publication | General Photoinduced Sequential Electrocyclization/[1,9]-Sigmatropic Rearrangement/Ring-Opening Reaction of Diarylethenes. |
| Authors of publication | Lvov, Andrey G.; Shirinian, Valerii Z.; Zakharov, Alexey V.; Krayushkin, Mikhail M.; Kachala, Vadim V.; Zavarzin, Igor V. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 22 |
| Pages of publication | 11491 - 11500 |
| a | 8.7176 ± 0.0007 Å |
| b | 8.9415 ± 0.0011 Å |
| c | 11.6509 ± 0.0009 Å |
| α | 80.906 ± 0.002° |
| β | 68.2812 ± 0.0014° |
| γ | 68.3448 ± 0.0013° |
| Cell volume | 783.91 ± 0.13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0701 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036497.cif |
| 234774 | 2019-11-23 | cif/ Adding structures of 4036497 via cif-deposit CGI script. |
4036497.cif |
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Users of the data should acknowledge the original authors of the
structural data.