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Information card for entry 4028968
Preview
| Coordinates | 4028968.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H14 Br N3 O2 |
|---|---|
| Calculated formula | C13 H14 Br N3 O2 |
| SMILES | Brc1ccc2NC(=O)[C@@]3(N(CC[C@H]3C(=O)N)C)c2c1.Brc1ccc2NC(=O)[C@]3(N(CC[C@@H]3C(=O)N)C)c2c1 |
| Title of publication | The regioselective synthesis of spirooxindolo pyrrolidines and pyrrolizidines via three-component reactions of acrylamides and aroylacrylic acids with isatins and α-amino acids. |
| Authors of publication | Pavlovskaya, Tatyana L.; Yaremenko, Fedor G.; Lipson, Victoria V.; Shishkina, Svetlana V.; Shishkin, Oleg V.; Musatov, Vladimir I.; Karpenko, Alexander S. |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 10 |
| Pages of publication | 117 - 126 |
| a | 6.9659 ± 0.0003 Å |
| b | 7.5441 ± 0.0004 Å |
| c | 13.4092 ± 0.0005 Å |
| α | 90.994 ± 0.004° |
| β | 90.947 ± 0.004° |
| γ | 106.218 ± 0.005° |
| Cell volume | 676.36 ± 0.06 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0728 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028968.cif |
| 178468 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89. |
4028968.cif |
| 104209 | 2014-03-10 | cif/ Adding structures of 4028968 via cif-deposit CGI script. |
4028968.cif |
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Users of the data should acknowledge the original authors of the
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