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Information card for entry 4034023
Preview
| Coordinates | 4034023.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H25 N O2 S |
|---|---|
| Calculated formula | C27 H25 N O2 S |
| SMILES | S(=O)(=O)(N1C=CC(=C2CCC2(C1)c1ccccc1)c1ccccc1)c1ccc(cc1)C |
| 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 | 12.7314 ± 0.0008 Å |
| b | 23.7964 ± 0.0015 Å |
| c | 7.2381 ± 0.0004 Å |
| α | 90° |
| β | 90.855 ± 0.005° |
| γ | 90° |
| Cell volume | 2192.6 ± 0.2 Å3 |
| Cell temperature | 179.99 ± 0.1 K |
| Ambient diffraction temperature | 179.99 ± 0.1 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 | 0.0993 |
| Residual factor for significantly intense reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.1452 |
| Weighted residual factors for all reflections included in the refinement | 0.1552 |
| 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 |
|---|---|---|---|
| 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. |
4034023.cif |
| 222583 | 2019-11-04 | cif/ Adding structures of 4034023 via cif-deposit CGI script. |
4034023.cif |
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Users of the data should acknowledge the original authors of the
structural data.