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Information card for entry 4032062
Preview
| Coordinates | 4032062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H32 N8 O5 S |
|---|---|
| Calculated formula | C30 H32 N8 O5 S |
| SMILES | S1C2=N[C@@H]3N(C(=O)N([C@@H]3NN2C(=O)[C@@]21[C@@H](CN([C@@]12C(=O)N(c2ccccc12)CC=C)C)c1ccc(N(=O)=O)cc1)CC)CC.S1C2=N[C@H]3N(C(=O)N([C@H]3NN2C(=O)[C@]21[C@H](CN([C@]12C(=O)N(c2ccccc12)CC=C)C)c1ccc(N(=O)=O)cc1)CC)CC |
| Title of publication | An effective one-pot access to polynuclear dispiroheterocyclic structures comprising pyrrolidinyloxindole and imidazothiazolotriazine moieties via a 1,3-dipolar cycloaddition strategy |
| Authors of publication | Izmest’ev, Alexei N; Gazieva, Galina A.; Sigay, Natalya V.; Serkov, Sergei A.; Karnoukhova, Valentina A.; Kachala, Vadim V.; Shashkov, Alexander S.; Zanin, Igor E.; Kravchenko, Angelina N.; Makhova, Nina N. |
| Journal of publication | Beilstein Journal of Organic Chemistry |
| Year of publication | 2016 |
| Journal volume | 12 |
| Pages of publication | 2240 |
| a | 15.7105 ± 0.0006 Å |
| b | 13.4273 ± 0.0005 Å |
| c | 15.0819 ± 0.0005 Å |
| α | 90° |
| β | 112.995 ± 0.001° |
| γ | 90° |
| Cell volume | 2928.71 ± 0.19 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0546 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032062.cif |
| 187524 | 2016-10-25 | cif/ Adding structures of 4032062 via cif-deposit CGI script. |
4032062.cif |
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