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Information card for entry 4030962
Preview
| Coordinates | 4030962.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 Br Cl N O3 |
|---|---|
| Calculated formula | C19 H17 Br Cl N O3 |
| SMILES | Brc1ccc([C@@H]2O[C@@]3(C(=O)N(C)c4c3cc(Cl)cc4)C[C@@H](O)C2)cc1.Brc1ccc([C@H]2O[C@]3(C(=O)N(C)c4c3cc(Cl)cc4)C[C@H](O)C2)cc1 |
| Title of publication | Stereoselective Synthesis of 1-Methyl-3',4',5',6'-tetrahydrospiro[indoline-3,2'-pyran]-2-one Derivatives via Prins Cyclization. |
| Authors of publication | Damera, Krishna; Yu, Bingchen; Wang, Binghe |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 11 |
| Pages of publication | 5457 - 5463 |
| a | 7.6245 ± 0.0009 Å |
| b | 10.3617 ± 0.0012 Å |
| c | 11.7154 ± 0.0014 Å |
| α | 92.793 ± 0.0016° |
| β | 106.432 ± 0.0014° |
| γ | 93.7434 ± 0.0016° |
| Cell volume | 883.67 ± 0.18 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0736 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
4030962.cif |
| 152868 | 2015-08-05 | cif/ Updating files of 4030962, 4030963 Original log message: Adding full bibliography for 4030962--4030963.cif. |
4030962.cif |
| 136314 | 2015-05-13 | cif/ Adding structures of 4030962 via cif-deposit CGI script. |
4030962.cif |
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Users of the data should acknowledge the original authors of the
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