Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514438
Preview
Coordinates | 4514438.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H25 N O |
---|---|
Calculated formula | C17 H25 N O |
SMILES | N1(C(=O)[C@@H]([C@H](C1)C=C)C)C12CC3CC(C1)CC(C2)C3.N1(C(=O)[C@H]([C@@H](C1)C=C)C)C12CC3CC(C1)CC(C2)C3 |
Title of publication | H· Transfer-Initiated Synthesis of γ-Lactams: Interpretation of Cycloisomerization and Hydrogenation Ratios |
Authors of publication | Lorenc, Chris; Vibbert, Hunter B.; Yao, Chengbo; Norton, Jack R.; Rauch, Michael |
Journal of publication | ACS Catalysis |
Year of publication | 2019 |
Pages of publication | 10294 |
a | 11.5032 ± 0.0011 Å |
b | 10.3652 ± 0.001 Å |
c | 12.7281 ± 0.0012 Å |
α | 90° |
β | 102.844 ± 0.0014° |
γ | 90° |
Cell volume | 1479.6 ± 0.2 Å3 |
Cell temperature | 210 ± 2 K |
Ambient diffraction temperature | 210 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0968 |
Residual factor for significantly intense reflections | 0.0791 |
Weighted residual factors for significantly intense reflections | 0.2205 |
Weighted residual factors for all reflections included in the refinement | 0.2412 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
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/4514438.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.