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Information card for entry 7121848
Preview
| Coordinates | 7121848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H30 N2 O2 S |
|---|---|
| Calculated formula | C33 H30 N2 O2 S |
| Title of publication | Stereoselective synthesis of 3-spiropiperidino indolenines via S<sub>N</sub>2-type ring opening of activated aziridines with 1H-indoles/Pd-catalyzed spirocyclization with propargyl carbonates. |
| Authors of publication | Pradhan, Sajan; Shahi, Chandan Kumar; Bhattacharyya, Aditya; Ghorai, Manas K. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 62 |
| Pages of publication | 8583 - 8586 |
| a | 7.7368 ± 0.0006 Å |
| b | 16.8658 ± 0.0012 Å |
| c | 20.2866 ± 0.0014 Å |
| α | 90° |
| β | 96.461 ± 0.002° |
| γ | 90° |
| Cell volume | 2630.3 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.1936 |
| Residual factor for significantly intense reflections | 0.0804 |
| Weighted residual factors for significantly intense reflections | 0.1494 |
| Weighted residual factors for all reflections included in the refinement | 0.186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121848.cif |
| 228477 | 2019-11-17 | cif/ Updating files of 7121848 Original log message: Adding full bibliography for 7121848.cif. |
7121848.cif |
| 208469 | 2018-06-18 | cif/ Adding structures of 7121848 via cif-deposit CGI script. |
7121848.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.