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Information card for entry 1549401
Preview
| Coordinates | 1549401.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H32 N2 O3 S |
|---|---|
| Calculated formula | C30 H32 N2 O3 S |
| SMILES | S(=O)(=O)(N1CC(O)(C(=C(C1)C)C(=C)CN1CCc2c1cccc2)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Rhodium-catalyzed asymmetric hydroamination and hydroindolation of keto-vinylidenecyclopropanes. |
| Authors of publication | Yang, Song; Li, Quan-Zhe; Xu, Chen; Xu, Qin; Shi, Min |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 22 |
| Pages of publication | 5074 - 5081 |
| a | 14.6758 ± 0.0017 Å |
| b | 8.1119 ± 0.001 Å |
| c | 22.258 ± 0.003 Å |
| α | 90° |
| β | 97.042 ± 0.003° |
| γ | 90° |
| Cell volume | 2629.8 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0735 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549401.cif |
| 228650 | 2019-11-17 | cif/ Updating files of 1549399, 1549400, 1549401 Original log message: Adding full bibliography for 1549399--1549401.cif. |
1549401.cif |
| 207733 | 2018-05-11 | cif/ Adding structures of 1549399, 1549400, 1549401 via cif-deposit CGI script. |
1549401.cif |
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Users of the data should acknowledge the original authors of the
structural data.