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Information card for entry 1529281
Preview
| Coordinates | 1529281.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H21 N O4 S |
|---|---|
| Calculated formula | C24 H21 N O4 S |
| SMILES | S(=O)(=O)(N1C(/C=C/c2ccccc2)(C(=O)c2c1cccc2)C)c1cc(OC)ccc1 |
| Title of publication | Rh(III)-Catalyzed [4 + 1] Annulations of 2-Hydroxy- and 2-Aminobenzaldehydes with Allenes: A Simple Method toward 3-Coumaranones and 3-Indolinones. |
| Authors of publication | Kuppusamy, Ramajayam; Gandeepan, Parthasarathy; Cheng, Chien-Hong |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 3846 - 3849 |
| a | 17.7457 ± 0.0008 Å |
| b | 5.8725 ± 0.0003 Å |
| c | 20.1502 ± 0.0009 Å |
| α | 90° |
| β | 103.189 ± 0.001° |
| γ | 90° |
| Cell volume | 2044.5 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529281.cif |
| 154765 | 2015-09-06 | cif/ Updating files of 1529281, 1529282 Original log message: Adding full bibliography for 1529281--1529282.cif. |
1529281.cif |
| 152525 | 2015-07-25 | cif/ Adding structures of 1529281 via cif-deposit CGI script. |
1529281.cif |
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Users of the data should acknowledge the original authors of the
structural data.