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Information card for entry 7056843
Preview
| Coordinates | 7056843.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1'-((1-benzyl-1H-tetrazol-5-yl)methyl)spiro[indoline-3,3'-pyrrolidin]-2-one |
|---|---|
| Formula | C20 H20 N6 O |
| Calculated formula | C20 H20 N6 O |
| SMILES | O=C1Nc2c(C31CCN(C3)Cc1n(nnn1)Cc1ccccc1)cccc2 |
| Title of publication | Synthesis of 1′-tetrazolylmethyl-spiro[pyrrolidine-3,3′-oxindoles] via two coupled one-pot processes Ugi-azide/Pictet–Spengler and oxidative spiro-rearrangement |
| Authors of publication | Alvarez-Rodríguez, Nancy V.; Islas-Jácome, Alejandro; Rentería-Gómez, Angel; Cárdenas-Galindo, Luis E.; Unnamatla, M. V. Basavanag; Gámez-Montaño, Rocío |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2018 |
| Journal volume | 42 |
| Journal issue | 3 |
| Pages of publication | 1600 |
| a | 17.3115 ± 0.0008 Å |
| b | 6.3966 ± 0.0002 Å |
| c | 18.3592 ± 0.0009 Å |
| α | 90° |
| β | 111.585 ± 0.006° |
| γ | 90° |
| Cell volume | 1890.43 ± 0.16 Å3 |
| Cell temperature | 298.5 K |
| Ambient diffraction temperature | 298.5 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 | 0.101 |
| Residual factor for significantly intense reflections | 0.075 |
| Weighted residual factors for significantly intense reflections | 0.2133 |
| Weighted residual factors for all reflections included in the refinement | 0.2298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0505 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7056843.cif |
| 230563 | 2019-11-17 | cif/ Updating files of 7056843, 7056844 Original log message: Adding full bibliography for 7056843--7056844.cif. |
7056843.cif |
| 204479 | 2017-12-22 | cif/ Adding structures of 7056843, 7056844 via cif-deposit CGI script. |
7056843.cif |
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Users of the data should acknowledge the original authors of the
structural data.