Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4131502
Preview
Coordinates | 4131502.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H22 N2 O4 S |
---|---|
Calculated formula | C19 H22 N2 O4 S |
SMILES | S(=O)(=O)(N/N=C/1[C@]2(C#C)[C@H](CCC1)[C@H]2C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N/N=C/1[C@@]2(C#C)[C@@H](CCC1)[C@@H]2C(=O)OCC)c1ccc(cc1)C |
Title of publication | Mechanism of a No-Metal-Added Heterocycloisomerization of Alkynylcyclopropylhydrazones: Synthesis of Cycloheptane-Fused Aminopyrroles Facilitated by Copper Salts at Trace Loadings. |
Authors of publication | Wilkerson-Hill, Sidney M; Yu, Diana; Painter, Phillip P.; Fisher, Ethan L.; Tantillo, Dean J.; Sarpong, Richmond; Hein, Jason E. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 30 |
Pages of publication | 10569 - 10577 |
a | 9.6878 ± 0.0006 Å |
b | 23.1088 ± 0.0014 Å |
c | 9.8408 ± 0.0006 Å |
α | 90° |
β | 117.347 ± 0.0018° |
γ | 90° |
Cell volume | 1956.9 ± 0.2 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0599 |
Residual factor for significantly intense reflections | 0.043 |
Weighted residual factors for significantly intense reflections | 0.0998 |
Weighted residual factors for all reflections included in the refinement | 0.1099 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4131502.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.