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Information card for entry 4034024
Preview
| Coordinates | 4034024.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H24 Br N O2 S |
|---|---|
| Calculated formula | C27 H24 Br N O2 S |
| SMILES | Brc1ccc(C2=C3CC[C@@]3(CN(S(=O)(=O)c3ccc(cc3)C)C=C2)c2ccccc2)cc1 |
| Title of publication | Asymmetric Synthesis of Azepine-Fused Cyclobutanes from Yne-Methylenecyclopropanes Involving Cyclopropanation/C-C Cleavage/Wagner-Meerwein Rearrangement and Reaction Mechanism. |
| Authors of publication | Li, Chen-Long; Yu, Zhi-Xiang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 16 |
| Pages of publication | 9913 - 9928 |
| a | 7.0599 ± 0.0001 Å |
| b | 15.7538 ± 0.0002 Å |
| c | 20.8421 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2318.06 ± 0.06 Å3 |
| Cell temperature | 180 ± 0.1 K |
| Ambient diffraction temperature | 180 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0273 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections included in the refinement | 0.0669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| 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. |
4034024.cif |
| 222584 | 2019-11-04 | cif/ Adding structures of 4034024 via cif-deposit CGI script. |
4034024.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.