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Information card for entry 7117155
Preview
| Coordinates | 7117155.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H8 Br F3 N2 O |
|---|---|
| Calculated formula | C11 H8 Br F3 N2 O |
| SMILES | Brc1cc2c(N(C(=O)C\2=N/CC(F)(F)F)C)cc1 |
| Title of publication | The asymmetric synthesis of CF3-containing spiro[pyrrolidin-3,2'-oxindole] through the organocatalytic 1,3-dipolar cycloaddition reaction |
| Authors of publication | Mingxia Ma; Yuanyuan Zhu; Quantao Sun; Xiaoyuan Li; Jinhuan Su; Long Zhao; Yanyan Zhao; Shuai Qiu; Wenjin Yan; Kairong Wang; Rui Wang |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 8789 |
| a | 6.8291 ± 0.0012 Å |
| b | 12.139 ± 0.002 Å |
| c | 14.882 ± 0.003 Å |
| α | 90° |
| β | 101.467 ± 0.003° |
| γ | 90° |
| Cell volume | 1209.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117155.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. |
7117155.cif |
| 136160 | 2015-05-13 | cif/ Adding structures of 7117154, 7117155 via cif-deposit CGI script. |
7117155.cif |
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Users of the data should acknowledge the original authors of the
structural data.