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Information card for entry 7222051
Preview
| Coordinates | 7222051.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 N3 O3 |
|---|---|
| Calculated formula | C21 H21 N3 O3 |
| SMILES | O=C1N(c2ccccc2[C@@]1([C@H](C#N)C(=O)OCC)Cc1ccncc1)CC.O=C1N(c2ccccc2[C@]1([C@@H](C#N)C(=O)OCC)Cc1ccncc1)CC |
| Title of publication | A novel one-pot multi-component synthesis of 3, 3’disubstituted oxindoles and spirooxindoles scaffold via Sn-catalyzed C(sp3)-H functionalization of azaarenes by sequential Knoevenagel-Michael-Cyclization reaction |
| Authors of publication | Mulla, Shafeek Abdul Rashid; Chavan, Santosh S.; Pathan, Mohsinkhan Y.; Thorat, Sridhar Hanamant; Gonnade, Rajesh G. |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 13.9952 ± 0.0017 Å |
| b | 9.1123 ± 0.0012 Å |
| c | 15.2436 ± 0.0019 Å |
| α | 90° |
| β | 97.909 ± 0.009° |
| γ | 90° |
| Cell volume | 1925.5 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1388 |
| Residual factor for significantly intense reflections | 0.1164 |
| Weighted residual factors for significantly intense reflections | 0.1985 |
| Weighted residual factors for all reflections included in the refinement | 0.2103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.187 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222051.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222051.cif |
| 155206 | 2015-09-08 | cif/ Adding structures of 7222051, 7222052 via cif-deposit CGI script. |
7222051.cif |
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Users of the data should acknowledge the original authors of the
structural data.