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Information card for entry 7155586
Preview
| Coordinates | 7155586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H14 Cl N O3 |
|---|---|
| Calculated formula | C15 H14 Cl N O3 |
| SMILES | Clc1ccc2N(C(=O)[C@@]3(c2c1)[C@H](C3)C(=O)OC)CC=C.Clc1ccc2N(C(=O)[C@]3(c2c1)[C@@H](C3)C(=O)OC)CC=C |
| Title of publication | Lanthanide amide-catalyzed one-pot functionalization of isatins: synthesis of spiro[cyclopropan-1,3′-oxindoles] and 2-oxoindolin-3-yl phosphates |
| Authors of publication | Peng, Cheng; Zhai, Jiaojiao; Xue, Mingqiang; Xu, Fan |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2017 |
| a | 10.8908 ± 0.0004 Å |
| b | 11.0249 ± 0.0004 Å |
| c | 13.2194 ± 0.0005 Å |
| α | 88.096 ± 0.002° |
| β | 71.104 ± 0.002° |
| γ | 72.794 ± 0.002° |
| Cell volume | 1431.06 ± 0.09 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155586.cif |
| 195537 | 2017-04-19 | cif/ Adding structures of 7155585, 7155586, 7155587 via cif-deposit CGI script. |
7155586.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.