Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4116494
Preview
Coordinates | 4116494.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H23 N O3 |
---|---|
Calculated formula | C16 H23 N O3 |
SMILES | O=C1O[C@@]23O[C@H]4C[C@H](N5[C@]4([C@H]3CC5)CCCC)[C@H]2[C@@H]1C.O=C1O[C@]23O[C@@H]4C[C@@H](N5[C@@]4([C@@H]3CC5)CCCC)[C@@H]2[C@H]1C |
Title of publication | Total Synthesis of (\±)-Isostemofoline |
Authors of publication | Andrew S. Kende; Terrence L. Smalley; He Huang |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 1999 |
Journal volume | 121 |
Pages of publication | 7431 - 7432 |
a | 10.556 ± 0.0007 Å |
b | 12.225 ± 0.0007 Å |
c | 11.7344 ± 0.0008 Å |
α | 90° |
β | 105.213 ± 0.002° |
γ | 90° |
Cell volume | 1461.22 ± 0.16 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 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 | 0.0866 |
Residual factor for significantly intense reflections | 0.0603 |
Weighted residual factors for all reflections | 0.1289 |
Weighted residual factors for significantly intense reflections | 0.1179 |
Goodness-of-fit parameter for all reflections | 1.152 |
Goodness-of-fit parameter for significantly intense reflections | 1.211 |
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/4116494.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.